SPL-410

CAT: 0926-BUD88600-02Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0926-BUD88600-02Size:2 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2351886-00-3

Smiles

CC (C) (C) C1=CC=C (C=C1) S (=O) (=O) N (CC (C (C2=CC=C (C=C2) OC (F) (F) F) N) O) C3CCC3

Molecular Formula

C24H31F3N2O4S

Molecular Weight

500.58 g/mol

Controlled

Chemical Information

CID 138911346

CAS Number	2351886-00-3
PubChem CID	138911346
IUPAC Name	N-[(2S,3S)-3-amino-2-hydroxy-3-[4-(trifluoromethoxy)phenyl]propyl]-4-tert-butyl-N-cyclobutylbenzenesulfonamide
Molecular Formula	C24H31F3N2O4S
Molecular Weight	500.6
XLogP	4.8
Topological Polar Surface Area	101
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Heavy Atom Count	34
Formal Charge	0
Complexity	746

SMILES

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](C2=CC=C(C=C2)OC(F)(F)F)N)O)C3CCC3

InChI

InChI=1S/C24H31F3N2O4S/c1-23(2,3)17-9-13-20(14-10-17)34(31,32)29(18-5-4-6-18)15-21(30)22(28)16-7-11-19(12-8-16)33-24(25,26)27/h7-14,18,21-22,30H,4-6,15,28H2,1-3H3/t21-,22-/m0/s1

InChIKey

KEEHEUGOPCFXAV-VXKWHMMOSA-N

Chemical Structure

2D Structure

CAS: 2351886-00-3

CID: 138911346

Formula: C24H31F3N2O4S

MW: 500.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	500.6
XLogP3	4.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	500.19566313
Monoisotopic Mass	500.19566313
Topological Polar Surface Area	101 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	746
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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