UK-371804 100mg

CAT: 0628-A17165-100Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0628-A17165-100Size:100 mg

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CAS Number

256477-09-5

Chemical Information

2-(((4-Chloro-1-guanidino-7-isoquinolinyl)sulfonyl)amino)isobutyric acid

structure in first source

CAS Number	256477-09-5
PubChem CID	9952109
IUPAC Name	2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid
Molecular Formula	C14H16ClN5O4S
Molecular Weight	385.8
XLogP	0.7
Topological Polar Surface Area	169
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	25
Formal Charge	0
Complexity	644

SMILES

CC(C)(C(=O)O)NS(=O)(=O)C1=CC2=C(C=C1)C(=CN=C2N=C(N)N)Cl

InChI

InChI=1S/C14H16ClN5O4S/c1-14(2,12(21)22)20-25(23,24)7-3-4-8-9(5-7)11(19-13(16)17)18-6-10(8)15/h3-6,20H,1-2H3,(H,21,22)(H4,16,17,18,19)

InChIKey

XSDAXWRCPTYNOD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 256477-09-5

CID: 9952109

Formula: C14H16ClN5O4S

MW: 385.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	385.8
XLogP3	0.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	385.0611529
Monoisotopic Mass	385.0611529
Topological Polar Surface Area	169 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	644
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes