2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide

C24H24ClFN4O3S — CID 58509042

IUPAC2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide
SMILESCc1cccc(Cl)c1S(=O)(=O)NC(CCn1cccc1C#N)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C24H24ClFN4O3S/c1-17-6-3-10-21(25)23(17)34(32,33)28-22(11-13-30-12-5-9-20(30)15-27)24(31)29(2)16-18-7-4-8-19(26)14-18/h3-10,12,14,22,28H,11,13,16H2,1-2H3
InChIKeyLJAQZDGCMCYMKG-UHFFFAOYSA-N
MW503.00 g/mol
LogP3.86
Rot. Bonds9

About 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide

2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide (PubChem CID 58509042) has the molecular formula C24H24ClFN4O3S and a molecular weight of 503.00 g/mol. Its IUPAC name is 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide.

Molecular Properties

Compound Name2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide
PubChem CID58509042
Molecular FormulaC24H24ClFN4O3S
Molecular Weight503.00 g/mol
Exact Mass502.12
IUPAC Name2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide
SMILESCc1cccc(Cl)c1S(=O)(=O)NC(CCn1cccc1C#N)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C24H24ClFN4O3S/c1-17-6-3-10-21(25)23(17)34(32,33)28-22(11-13-30-12-5-9-20(30)15-27)24(31)29(2)16-18-7-4-8-19(26)14-18/h3-10,12,14,22,28H,11,13,16H2,1-2H3
InChIKeyLJAQZDGCMCYMKG-UHFFFAOYSA-N
XLogP3.86
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 53.86
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-[(3,4-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
N-benzyl-4-(2-cyanopyrrol-1-yl)-N-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanamide
CID 58509064
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-[(2-chloro-6-methylphenyl)sulfanylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(3-pyridin-3-ylphenyl)methyl]butanamide
CID 143877645
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
3-(3-chloro-2-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 86986587
1-[2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanoyl]-4-methylpiperidine-4-carboxylic acid
CID 123925995
2,2-difluoro-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 103600519
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 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide?
The IUPAC name of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide (CID 58509042) is 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide.
What is the SMILES notation for 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide?
The canonical SMILES for 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide is Cc1cccc(Cl)c1S(=O)(=O)NC(CCn1cccc1C#N)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide?
The InChIKey is LJAQZDGCMCYMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O3S/c1-17-6-3-10-21(25)23(17)34(32,33)28-22(11-13-30-12-5-9-20(30)15-27)24(31)29(2)16-18-7-4-8-19(26)14-18/h3-10,12,14,22,28H,11,13,16H2,1-2H3.
What are the key properties of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide?
2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide has a molecular weight of 503.00 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylbutanamide is sourced from PubChem (CID 58509042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).