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

C21H21BrN2O3S — CID 70100389

IUPACN-[3-bromo-4-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide
SMILESCc1ccc(C(=O)c2ccc(Cc3ccc(NS(C)(=O)=O)cc3Br)n2C)cc1
InChIInChI=1S/C21H21BrN2O3S/c1-14-4-6-15(7-5-14)21(25)20-11-10-18(24(20)2)12-16-8-9-17(13-19(16)22)23-28(3,26)27/h4-11,13,23H,12H2,1-3H3
InChIKeyYMTMTMIUHNBLNH-UHFFFAOYSA-N
MW461.38 g/mol
LogP4.29
Rot. Bonds6

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

N-[3-bromo-4-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide (PubChem CID 70100389) has the molecular formula C21H21BrN2O3S and a molecular weight of 461.38 g/mol. Its IUPAC name is N-[3-bromo-4-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-bromo-4-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide
PubChem CID70100389
Molecular FormulaC21H21BrN2O3S
Molecular Weight461.38 g/mol
Exact Mass460.05
IUPAC NameN-[3-bromo-4-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide
SMILESCc1ccc(C(=O)c2ccc(Cc3ccc(NS(C)(=O)=O)cc3Br)n2C)cc1
InChIInChI=1S/C21H21BrN2O3S/c1-14-4-6-15(7-5-14)21(25)20-11-10-18(24(20)2)12-16-8-9-17(13-19(16)22)23-28(3,26)27/h4-11,13,23H,12H2,1-3H3
InChIKeyYMTMTMIUHNBLNH-UHFFFAOYSA-N
XLogP4.29
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.38
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide
CID 70103642
N-[4-[[5-(2,4-dimethoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-3-fluorophenyl]methanesulfonamide
CID 139878124
N-[4-[2-[5-(4-cyclopropylbenzoyl)-1-methylpyrrol-2-yl]-2-oxoethyl]-3-fluorophenyl]methanesulfonamide
CID 154448568
amino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane
CID 171511988
sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
CID 23665411
(2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid
CID 70449011
N-[4-(4-bromo-2-methylbenzoyl)phenyl]methanesulfonamide
CID 43629655
2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid
CID 18424149
N-[4-[[5-(2,4-dimethylbenzoyl)-1-methylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide
CID 70104608
2-(diethylamino)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrochloride
CID 67460465
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
CID 67705084
methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide
CID 162161776

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-bromo-4-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide (CID 70100389) is N-[3-bromo-4-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-bromo-4-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-bromo-4-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide is Cc1ccc(C(=O)c2ccc(Cc3ccc(NS(C)(=O)=O)cc3Br)n2C)cc1.
What is the InChIKey of N-[3-bromo-4-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide?
The InChIKey is YMTMTMIUHNBLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3S/c1-14-4-6-15(7-5-14)21(25)20-11-10-18(24(20)2)12-16-8-9-17(13-19(16)22)23-28(3,26)27/h4-11,13,23H,12H2,1-3H3.
What are the key properties of N-[3-bromo-4-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide?
N-[3-bromo-4-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide has a molecular weight of 461.38 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-4-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 70100389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).