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

C24H24ClFN4O3S — CID 58509016

IUPAC2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(2-fluorophenyl)methyl]-N-methylbutanamide
SMILESCc1cccc(Cl)c1S(=O)(=O)NC(CCn1cccc1C#N)C(=O)N(C)Cc1ccccc1F
InChIInChI=1S/C24H24ClFN4O3S/c1-17-7-5-10-20(25)23(17)34(32,33)28-22(12-14-30-13-6-9-19(30)15-27)24(31)29(2)16-18-8-3-4-11-21(18)26/h3-11,13,22,28H,12,14,16H2,1-2H3
InChIKeyZTNLYLFQKZZXFF-UHFFFAOYSA-N
MW503.00 g/mol
LogP3.86
Rot. Bonds9

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

2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(2-fluorophenyl)methyl]-N-methylbutanamide (PubChem CID 58509016) 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-[(2-fluorophenyl)methyl]-N-methylbutanamide.

Molecular Properties

Compound Name2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(2-fluorophenyl)methyl]-N-methylbutanamide
PubChem CID58509016
Molecular FormulaC24H24ClFN4O3S
Molecular Weight503.00 g/mol
Exact Mass502.12
IUPAC Name2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(2-fluorophenyl)methyl]-N-methylbutanamide
SMILESCc1cccc(Cl)c1S(=O)(=O)NC(CCn1cccc1C#N)C(=O)N(C)Cc1ccccc1F
InChIInChI=1S/C24H24ClFN4O3S/c1-17-7-5-10-20(25)23(17)34(32,33)28-22(12-14-30-13-6-9-19(30)15-27)24(31)29(2)16-18-8-3-4-11-21(18)26/h3-11,13,22,28H,12,14,16H2,1-2H3
InChIKeyZTNLYLFQKZZXFF-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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(2-fluorophenyl)methyl]-N-methylbutanamide?
The IUPAC name of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(2-fluorophenyl)methyl]-N-methylbutanamide (CID 58509016) is 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(2-fluorophenyl)methyl]-N-methylbutanamide.
What is the SMILES notation for 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(2-fluorophenyl)methyl]-N-methylbutanamide?
The canonical SMILES for 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(2-fluorophenyl)methyl]-N-methylbutanamide is Cc1cccc(Cl)c1S(=O)(=O)NC(CCn1cccc1C#N)C(=O)N(C)Cc1ccccc1F.
What is the InChIKey of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(2-fluorophenyl)methyl]-N-methylbutanamide?
The InChIKey is ZTNLYLFQKZZXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O3S/c1-17-7-5-10-20(25)23(17)34(32,33)28-22(12-14-30-13-6-9-19(30)15-27)24(31)29(2)16-18-8-3-4-11-21(18)26/h3-11,13,22,28H,12,14,16H2,1-2H3.
What are the key properties of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(2-fluorophenyl)methyl]-N-methylbutanamide?
2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(2-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-[(2-fluorophenyl)methyl]-N-methylbutanamide is sourced from PubChem (CID 58509016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).