N-benzyl-4-(2-cyanopyrrol-1-yl)-N-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanamide

C23H21Cl3N4O3S — CID 58509064

IUPACN-benzyl-4-(2-cyanopyrrol-1-yl)-N-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanamide
SMILESCN(Cc1ccccc1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C23H21Cl3N4O3S/c1-29(15-16-6-3-2-4-7-16)23(31)21(9-11-30-10-5-8-18(30)14-27)28-34(32,33)22-19(25)12-17(24)13-20(22)26/h2-8,10,12-13,21,28H,9,11,15H2,1H3
InChIKeyQZDNGQDRUMJGHD-UHFFFAOYSA-N
MW539.87 g/mol
LogP4.72
Rot. Bonds9

About N-benzyl-4-(2-cyanopyrrol-1-yl)-N-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanamide

N-benzyl-4-(2-cyanopyrrol-1-yl)-N-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanamide (PubChem CID 58509064) has the molecular formula C23H21Cl3N4O3S and a molecular weight of 539.87 g/mol. Its IUPAC name is N-benzyl-4-(2-cyanopyrrol-1-yl)-N-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanamide.

Molecular Properties

Compound NameN-benzyl-4-(2-cyanopyrrol-1-yl)-N-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanamide
PubChem CID58509064
Molecular FormulaC23H21Cl3N4O3S
Molecular Weight539.87 g/mol
Exact Mass538.04
IUPAC NameN-benzyl-4-(2-cyanopyrrol-1-yl)-N-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanamide
SMILESCN(Cc1ccccc1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C23H21Cl3N4O3S/c1-29(15-16-6-3-2-4-7-16)23(31)21(9-11-30-10-5-8-18(30)14-27)28-34(32,33)22-19(25)12-17(24)13-20(22)26/h2-8,10,12-13,21,28H,9,11,15H2,1H3
InChIKeyQZDNGQDRUMJGHD-UHFFFAOYSA-N
XLogP4.72
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.87
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide
CID 58509042
2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanamide
CID 58509000
2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]butanamide
CID 58509095
2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide
CID 58508988
2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide
CID 58509254
2-amino-N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide;hydrochloride
CID 66989410
2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509406
2-[(2-chloro-6-methylphenyl)sulfanylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(3-pyridin-3-ylphenyl)methyl]butanamide
CID 143877645
(2R)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-N-benzyl-N-methyl-4-phenylbutanamide
CID 58504877
2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]-6-methylbenzenesulfonamide
CID 58508980
2,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509409
4-(2-cyanopyrrol-1-yl)-2-[(2,6-dichlorophenyl)sulfanylamino]-N-methyl-N-(1-phenylethyl)butanamide
CID 143877446

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-cyanopyrrol-1-yl)-N-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanamide?
The IUPAC name of N-benzyl-4-(2-cyanopyrrol-1-yl)-N-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanamide (CID 58509064) is N-benzyl-4-(2-cyanopyrrol-1-yl)-N-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanamide.
What is the SMILES notation for N-benzyl-4-(2-cyanopyrrol-1-yl)-N-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanamide?
The canonical SMILES for N-benzyl-4-(2-cyanopyrrol-1-yl)-N-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanamide is CN(Cc1ccccc1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of N-benzyl-4-(2-cyanopyrrol-1-yl)-N-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanamide?
The InChIKey is QZDNGQDRUMJGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3N4O3S/c1-29(15-16-6-3-2-4-7-16)23(31)21(9-11-30-10-5-8-18(30)14-27)28-34(32,33)22-19(25)12-17(24)13-20(22)26/h2-8,10,12-13,21,28H,9,11,15H2,1H3.
What are the key properties of N-benzyl-4-(2-cyanopyrrol-1-yl)-N-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanamide?
N-benzyl-4-(2-cyanopyrrol-1-yl)-N-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanamide has a molecular weight of 539.87 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-cyanopyrrol-1-yl)-N-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanamide is sourced from PubChem (CID 58509064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).