4-[(4-bromophenyl)sulfonylamino]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide

C22H19BrN4O3S — CID 134013413

IUPAC4-[(4-bromophenyl)sulfonylamino]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
SMILESN#CCCN(Cc1cccnc1)C(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H19BrN4O3S/c23-19-6-10-21(11-7-19)31(29,30)26-20-8-4-18(5-9-20)22(28)27(14-2-12-24)16-17-3-1-13-25-15-17/h1,3-11,13,15,26H,2,14,16H2
InChIKeyKHCZTLZMNDUDTQ-UHFFFAOYSA-N
MW499.39 g/mol
LogP4.20
Rot. Bonds8

About 4-[(4-bromophenyl)sulfonylamino]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide

4-[(4-bromophenyl)sulfonylamino]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 134013413) has the molecular formula C22H19BrN4O3S and a molecular weight of 499.39 g/mol. Its IUPAC name is 4-[(4-bromophenyl)sulfonylamino]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(4-bromophenyl)sulfonylamino]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID134013413
Molecular FormulaC22H19BrN4O3S
Molecular Weight499.39 g/mol
Exact Mass498.04
IUPAC Name4-[(4-bromophenyl)sulfonylamino]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
SMILESN#CCCN(Cc1cccnc1)C(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H19BrN4O3S/c23-19-6-10-21(11-7-19)31(29,30)26-20-8-4-18(5-9-20)22(28)27(14-2-12-24)16-17-3-1-13-25-15-17/h1,3-11,13,15,26H,2,14,16H2
InChIKeyKHCZTLZMNDUDTQ-UHFFFAOYSA-N
XLogP4.20
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 103752639
4-bromo-N-(2-cyanoethyl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 99157401
N-(2-cyanoethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 60609850
1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115667786
N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 115496717
1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea
CID 2282452
5-bromo-2-chloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]benzamide
CID 2377960
3-bromo-N-(2-cyanoethyl)-4-ethoxy-5-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 99148421
2,3-dichloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 134013348
N-cyclopropyl-4-[(3,4-dimethylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 55488324
3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61183826
2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate
CID 79346037

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)sulfonylamino]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-[(4-bromophenyl)sulfonylamino]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide (CID 134013413) is 4-[(4-bromophenyl)sulfonylamino]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[(4-bromophenyl)sulfonylamino]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-[(4-bromophenyl)sulfonylamino]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide is N#CCCN(Cc1cccnc1)C(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[(4-bromophenyl)sulfonylamino]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is KHCZTLZMNDUDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O3S/c23-19-6-10-21(11-7-19)31(29,30)26-20-8-4-18(5-9-20)22(28)27(14-2-12-24)16-17-3-1-13-25-15-17/h1,3-11,13,15,26H,2,14,16H2.
What are the key properties of 4-[(4-bromophenyl)sulfonylamino]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide?
4-[(4-bromophenyl)sulfonylamino]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 499.39 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)sulfonylamino]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 134013413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).