NGI1

CAT: 0926-N-0010-01Size: 0.1 gDry Ice: NoHazardous: No

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CAT#:0926-N-0010-01Size:0.1 g

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CAS Number

790702-57-7

MDL Number

MFCD06358908

Smiles

CC1=CN=C (S1) NC (=O) C2=C (C=CC (=C2) S (=O) (=O) N (C) C) N3CCCC3

Molecular Formula

C17H22N4O3S2

Molecular Weight

394.51 g/mol

Controlled

Chemical Information

5-(dimethylsulfamoyl)-N-(5-methyl-1,3-thiazol-2-yl)-2-(pyrrolidin-1-yl)benzamide

CAS Number	790702-57-7
PubChem CID	2519269
IUPAC Name	5-(dimethylsulfamoyl)-N-(5-methyl-1,3-thiazol-2-yl)-2-pyrrolidin-1-ylbenzamide
Molecular Formula	C17H22N4O3S2
Molecular Weight	394.5
XLogP	2.3
Topological Polar Surface Area	119
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	26
Formal Charge	0
Complexity	602

SMILES

CC1=CN=C(S1)NC(=O)C2=C(C=CC(=C2)S(=O)(=O)N(C)C)N3CCCC3

InChI

InChI=1S/C17H22N4O3S2/c1-12-11-18-17(25-12)19-16(22)14-10-13(26(23,24)20(2)3)6-7-15(14)21-8-4-5-9-21/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,18,19,22)

InChIKey

QPKGRLIYJGBKJL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 790702-57-7

CID: 2519269

Formula: C17H22N4O3S2

MW: 394.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	394.5
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	394.11333292
Monoisotopic Mass	394.11333292
Topological Polar Surface Area	119 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	602
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