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

C24H24ClFN4O3S — CID 123148224

IUPAC2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]pentanamide
SMILESCc1cccc(Cl)c1S(=O)(=O)NC(CC(C)n1cccc1C#N)C(=O)NCc1cccc(F)c1
InChIInChI=1S/C24H24ClFN4O3S/c1-16-6-3-10-21(25)23(16)34(32,33)29-22(12-17(2)30-11-5-9-20(30)14-27)24(31)28-15-18-7-4-8-19(26)13-18/h3-11,13,17,22,29H,12,15H2,1-2H3,(H,28,31)
InChIKeyPGUBSTMARODMDP-UHFFFAOYSA-N
MW503.00 g/mol
LogP4.08
Rot. Bonds9

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

2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]pentanamide (PubChem CID 123148224) 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]pentanamide.

Molecular Properties

Compound Name2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]pentanamide
PubChem CID123148224
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]pentanamide
SMILESCc1cccc(Cl)c1S(=O)(=O)NC(CC(C)n1cccc1C#N)C(=O)NCc1cccc(F)c1
InChIInChI=1S/C24H24ClFN4O3S/c1-16-6-3-10-21(25)23(16)34(32,33)29-22(12-17(2)30-11-5-9-20(30)14-27)24(31)28-15-18-7-4-8-19(26)13-18/h3-11,13,17,22,29H,12,15H2,1-2H3,(H,28,31)
InChIKeyPGUBSTMARODMDP-UHFFFAOYSA-N
XLogP4.08
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 54.08
H-Bond Donors ≤ 52
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-[(3-fluorophenyl)methyl]pentanamide?
The IUPAC name of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]pentanamide (CID 123148224) is 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]pentanamide.
What is the SMILES notation for 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]pentanamide?
The canonical SMILES for 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]pentanamide is Cc1cccc(Cl)c1S(=O)(=O)NC(CC(C)n1cccc1C#N)C(=O)NCc1cccc(F)c1.
What is the InChIKey of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]pentanamide?
The InChIKey is PGUBSTMARODMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O3S/c1-16-6-3-10-21(25)23(16)34(32,33)29-22(12-17(2)30-11-5-9-20(30)14-27)24(31)28-15-18-7-4-8-19(26)13-18/h3-11,13,17,22,29H,12,15H2,1-2H3,(H,28,31).
What are the key properties of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]pentanamide?
2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-[(3-fluorophenyl)methyl]pentanamide has a molecular weight of 503.00 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 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]pentanamide is sourced from PubChem (CID 123148224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).