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NT-0249

CAT: 0127-BUP01628-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP01628-02Size:5 mg
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CAS Number
2763617-39-4
Synonyms
NT0249
Purity
=98%
Smiles
[N-](C(NS(N(C[C@@H]1CCCO1)C2=CN(C)N=C2)(=O)=O)=O)C3=C4C(=CC5=C3CCC5)CCC4.[Na+]

Chemical Information

sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(1-methylpyrazol-4-yl)-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]azanide
CAS Number2763617-39-4
PubChem CID162749589
IUPAC Namesodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(1-methylpyrazol-4-yl)-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]azanide
Molecular FormulaC22H28N5NaO4S
Molecular Weight481.5
Topological Polar Surface Area103
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity776
SMILES
CN1C=C(C=N1)N(C[C@@H]2CCCO2)S(=O)(=O)[N-]C(=O)NC3=C4CCCC4=CC5=C3CCC5.[Na+]
InChI
InChI=1S/C22H29N5O4S.Na/c1-26-13-17(12-23-26)27(14-18-7-4-10-31-18)32(29,30)25-22(28)24-21-19-8-2-5-15(19)11-16-6-3-9-20(16)21;/h11-13,18H,2-10,14H2,1H3,(H2,24,25,28);/q;+1/p-1/t18-;/m0./s1
InChIKey
VIQOIGVHQODXOY-FERBBOLQSA-M
Chemical Structure
2D Structure
2D structure of sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(1-methylpyrazol-4-yl)-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]azanide
CAS: 2763617-39-4
CID: 162749589
Formula: C22H28N5NaO4S
MW: 481.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight481.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass481.17596985
Monoisotopic Mass481.17596985
Topological Polar Surface Area103 Ų
Heavy Atom Count33
Formal Charge0
Complexity776
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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