N-[3-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide

C21H22N2O3S — CID 70103642

IUPACN-[3-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide
SMILESCc1ccc(C(=O)c2ccc(Cc3cccc(NS(C)(=O)=O)c3)n2C)cc1
InChIInChI=1S/C21H22N2O3S/c1-15-7-9-17(10-8-15)21(24)20-12-11-19(23(20)2)14-16-5-4-6-18(13-16)22-27(3,25)26/h4-13,22H,14H2,1-3H3
InChIKeySXIPJCDZMVDOLP-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.53
Rot. Bonds6

About N-[3-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide

N-[3-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide (PubChem CID 70103642) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[3-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide
PubChem CID70103642
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC NameN-[3-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide
SMILESCc1ccc(C(=O)c2ccc(Cc3cccc(NS(C)(=O)=O)c3)n2C)cc1
InChIInChI=1S/C21H22N2O3S/c1-15-7-9-17(10-8-15)21(24)20-12-11-19(23(20)2)14-16-5-4-6-18(13-16)22-27(3,25)26/h4-13,22H,14H2,1-3H3
InChIKeySXIPJCDZMVDOLP-UHFFFAOYSA-N
XLogP3.53
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-bromo-4-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide
CID 70100389
N-[4-[[5-(2,4-dimethylbenzoyl)-1-methylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide
CID 70104608
N-[3-[3-(methanesulfonamido)benzoyl]phenyl]methanesulfonamide
CID 127038503
2-(4-methylbenzoyl)-N-[[3-(sulfamoylamino)phenyl]methyl]benzamide
CID 39976343
2-(4-bromobenzoyl)-N-[[3-(methanesulfonamido)phenyl]methyl]benzamide
CID 32535159
N-[3-(aminomethyl)phenyl]methanesulfonamide
CID 10495443
amino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane
CID 171511988
N-[4-[[5-(2,4-dimethoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-3-fluorophenyl]methanesulfonamide
CID 139878124
N-[3-(4-chlorobenzoyl)phenyl]methanesulfonamide
CID 110427114
3-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-phenylpropane-1-sulfonamide
CID 67611803
(2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid
CID 70449011
1-[[3-(methanesulfonamido)phenyl]methyl]-3-[(1S)-1-(4-methylphenyl)propyl]urea
CID 41465212

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide (CID 70103642) is N-[3-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide is Cc1ccc(C(=O)c2ccc(Cc3cccc(NS(C)(=O)=O)c3)n2C)cc1.
What is the InChIKey of N-[3-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide?
The InChIKey is SXIPJCDZMVDOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-15-7-9-17(10-8-15)21(24)20-12-11-19(23(20)2)14-16-5-4-6-18(13-16)22-27(3,25)26/h4-13,22H,14H2,1-3H3.
What are the key properties of N-[3-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide?
N-[3-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide has a molecular weight of 382.49 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 70103642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).