3-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-phenylpropane-1-sulfonamide

C22H24N2O3S — CID 67611803

IUPAC3-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-phenylpropane-1-sulfonamide
SMILESCc1ccc(C(=O)c2ccc(CCC(c3ccccc3)S(N)(=O)=O)n2C)cc1
InChIInChI=1S/C22H24N2O3S/c1-16-8-10-18(11-9-16)22(25)20-14-12-19(24(20)2)13-15-21(28(23,26)27)17-6-4-3-5-7-17/h3-12,14,21H,13,15H2,1-2H3,(H2,23,26,27)
InChIKeyXAXGEIPWDQTFLF-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.53
Rot. Bonds7

About 3-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-phenylpropane-1-sulfonamide

3-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-phenylpropane-1-sulfonamide (PubChem CID 67611803) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-phenylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-phenylpropane-1-sulfonamide
PubChem CID67611803
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name3-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-phenylpropane-1-sulfonamide
SMILESCc1ccc(C(=O)c2ccc(CCC(c3ccccc3)S(N)(=O)=O)n2C)cc1
InChIInChI=1S/C22H24N2O3S/c1-16-8-10-18(11-9-16)22(25)20-14-12-19(24(20)2)13-15-21(28(23,26)27)17-6-4-3-5-7-17/h3-12,14,21H,13,15H2,1-2H3,(H2,23,26,27)
InChIKeyXAXGEIPWDQTFLF-UHFFFAOYSA-N
XLogP3.53
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]-1-phenylethanesulfonamide
CID 67611137
sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
CID 23665411
amino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane
CID 171511988
(2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid
CID 70449011
2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid
CID 67677357
1-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]-3-hydroxy-2-phenylpropane-2-sulfonamide
CID 67611612
(2S)-6-amino-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]hexanoic acid;hydrate
CID 70449139
[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methanetricarboxylic acid
CID 141156033
N-[3-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide
CID 70103642
3-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-phenylpropane-1-sulfonamide
CID 67611251
1-(5-benzoyl-1-methylpyrrol-2-yl)-1-phenylethanesulfonamide
CID 67611226
[1-(5-benzoyl-1-methylpyrrol-2-yl)-2-phenyl-3-sulfamoylpropan-2-yl] acetate
CID 67611362

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-phenylpropane-1-sulfonamide?
The IUPAC name of 3-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-phenylpropane-1-sulfonamide (CID 67611803) is 3-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-phenylpropane-1-sulfonamide.
What is the SMILES notation for 3-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-phenylpropane-1-sulfonamide?
The canonical SMILES for 3-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-phenylpropane-1-sulfonamide is Cc1ccc(C(=O)c2ccc(CCC(c3ccccc3)S(N)(=O)=O)n2C)cc1.
What is the InChIKey of 3-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-phenylpropane-1-sulfonamide?
The InChIKey is XAXGEIPWDQTFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-16-8-10-18(11-9-16)22(25)20-14-12-19(24(20)2)13-15-21(28(23,26)27)17-6-4-3-5-7-17/h3-12,14,21H,13,15H2,1-2H3,(H2,23,26,27).
What are the key properties of 3-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-phenylpropane-1-sulfonamide?
3-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-phenylpropane-1-sulfonamide has a molecular weight of 396.51 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-phenylpropane-1-sulfonamide is sourced from PubChem (CID 67611803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).