N-[(4-bromophenyl)methyl]-2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide

C24H24BrClN4O3S — CID 123222764

IUPACN-[(4-bromophenyl)methyl]-2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide
SMILESCc1cccc(Cl)c1S(=O)(=O)NC(CC(C)n1cccc1C#N)C(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C24H24BrClN4O3S/c1-16-5-3-7-21(26)23(16)34(32,33)29-22(13-17(2)30-12-4-6-20(30)14-27)24(31)28-15-18-8-10-19(25)11-9-18/h3-12,17,22,29H,13,15H2,1-2H3,(H,28,31)
InChIKeyYMLAOQYBEIFKDJ-UHFFFAOYSA-N
MW563.91 g/mol
LogP4.70
Rot. Bonds9

About N-[(4-bromophenyl)methyl]-2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide

N-[(4-bromophenyl)methyl]-2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide (PubChem CID 123222764) has the molecular formula C24H24BrClN4O3S and a molecular weight of 563.91 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide
PubChem CID123222764
Molecular FormulaC24H24BrClN4O3S
Molecular Weight563.91 g/mol
Exact Mass562.04
IUPAC NameN-[(4-bromophenyl)methyl]-2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide
SMILESCc1cccc(Cl)c1S(=O)(=O)NC(CC(C)n1cccc1C#N)C(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C24H24BrClN4O3S/c1-16-5-3-7-21(26)23(16)34(32,33)29-22(13-17(2)30-12-4-6-20(30)14-27)24(31)28-15-18-8-10-19(25)11-9-18/h3-12,17,22,29H,13,15H2,1-2H3,(H,28,31)
InChIKeyYMLAOQYBEIFKDJ-UHFFFAOYSA-N
XLogP4.70
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.91
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(2-fluorophenyl)methyl]-N-methylbutanamide
CID 58509016
2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide
CID 58509042
2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide
CID 58509114
2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide
CID 58509130
2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 58509163
2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 58509205
2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(4-fluorophenyl)methyl]-N-methylbutanamide
CID 58509256
2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-6-methylbenzenesulfonamide
CID 58509287
N-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide
CID 58509317
2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide
CID 58509340
2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]pentanamide
CID 123148224
2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 123408786

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide (CID 123222764) is N-[(4-bromophenyl)methyl]-2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide is Cc1cccc(Cl)c1S(=O)(=O)NC(CC(C)n1cccc1C#N)C(=O)NCc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide?
The InChIKey is YMLAOQYBEIFKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrClN4O3S/c1-16-5-3-7-21(26)23(16)34(32,33)29-22(13-17(2)30-12-4-6-20(30)14-27)24(31)28-15-18-8-10-19(25)11-9-18/h3-12,17,22,29H,13,15H2,1-2H3,(H,28,31).
What are the key properties of N-[(4-bromophenyl)methyl]-2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide?
N-[(4-bromophenyl)methyl]-2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide has a molecular weight of 563.91 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide is sourced from PubChem (CID 123222764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).