N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-2-[(2,5-dimethylphenyl)sulfonylamino]pentanamide

C25H27ClN4O3S — CID 123905485

IUPACN-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-2-[(2,5-dimethylphenyl)sulfonylamino]pentanamide
SMILESCc1ccc(C)c(S(=O)(=O)NC(CC(C)n2cccc2C#N)C(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C25H27ClN4O3S/c1-17-6-7-18(2)24(13-17)34(32,33)29-23(14-19(3)30-12-4-5-22(30)15-27)25(31)28-16-20-8-10-21(26)11-9-20/h4-13,19,23,29H,14,16H2,1-3H3,(H,28,31)
InChIKeyPSPJQZQHGAOCNY-UHFFFAOYSA-N
MW499.04 g/mol
LogP4.24
Rot. Bonds9

About N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-2-[(2,5-dimethylphenyl)sulfonylamino]pentanamide

N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-2-[(2,5-dimethylphenyl)sulfonylamino]pentanamide (PubChem CID 123905485) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-2-[(2,5-dimethylphenyl)sulfonylamino]pentanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-2-[(2,5-dimethylphenyl)sulfonylamino]pentanamide
PubChem CID123905485
Molecular FormulaC25H27ClN4O3S
Molecular Weight499.04 g/mol
Exact Mass498.15
IUPAC NameN-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-2-[(2,5-dimethylphenyl)sulfonylamino]pentanamide
SMILESCc1ccc(C)c(S(=O)(=O)NC(CC(C)n2cccc2C#N)C(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C25H27ClN4O3S/c1-17-6-7-18(2)24(13-17)34(32,33)29-23(14-19(3)30-12-4-5-22(30)15-27)25(31)28-16-20-8-10-21(26)11-9-20/h4-13,19,23,29H,14,16H2,1-3H3,(H,28,31)
InChIKeyPSPJQZQHGAOCNY-UHFFFAOYSA-N
XLogP4.24
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.04
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-2-[(2,5-dimethylphenyl)sulfonylamino]pentanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-2-[(2,5-dimethylphenyl)sulfonylamino]pentanamide (CID 123905485) is N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-2-[(2,5-dimethylphenyl)sulfonylamino]pentanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-2-[(2,5-dimethylphenyl)sulfonylamino]pentanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-2-[(2,5-dimethylphenyl)sulfonylamino]pentanamide is Cc1ccc(C)c(S(=O)(=O)NC(CC(C)n2cccc2C#N)C(=O)NCc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-2-[(2,5-dimethylphenyl)sulfonylamino]pentanamide?
The InChIKey is PSPJQZQHGAOCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c1-17-6-7-18(2)24(13-17)34(32,33)29-23(14-19(3)30-12-4-5-22(30)15-27)25(31)28-16-20-8-10-21(26)11-9-20/h4-13,19,23,29H,14,16H2,1-3H3,(H,28,31).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-2-[(2,5-dimethylphenyl)sulfonylamino]pentanamide?
N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-2-[(2,5-dimethylphenyl)sulfonylamino]pentanamide has a molecular weight of 499.04 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-2-[(2,5-dimethylphenyl)sulfonylamino]pentanamide is sourced from PubChem (CID 123905485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).