N-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide

C20H23BrN2O3S — CID 1290646

IUPACN-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCCC2)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H23BrN2O3S/c1-16-4-10-19(11-5-16)27(25,26)23(14-17-6-8-18(21)9-7-17)15-20(24)22-12-2-3-13-22/h4-11H,2-3,12-15H2,1H3
InChIKeyNPMGMJKKRWXHII-UHFFFAOYSA-N
MW451.39 g/mol
LogP3.57
Rot. Bonds6

About N-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide

N-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 1290646) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID1290646
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC NameN-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCCC2)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H23BrN2O3S/c1-16-4-10-19(11-5-16)27(25,26)23(14-17-6-8-18(21)9-7-17)15-20(24)22-12-2-3-13-22/h4-11H,2-3,12-15H2,1H3
InChIKeyNPMGMJKKRWXHII-UHFFFAOYSA-N
XLogP3.57
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-bromo-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1120651
N-[(4-bromophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126073688
N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788500
N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(2,6-dichlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 1329397
N-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934309
N-[2-(azepan-1-yl)-2-oxoethyl]-N-benzylbenzenesulfonamide
CID 3381789
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N,N-diethylacetamide
CID 126091790
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-bromophenyl)methyl]benzenesulfonamide
CID 3355285
4-acetyl-N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 17445784
N-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 1208474
4-acetyl-N-benzyl-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 4879572
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-cycloheptylacetamide
CID 126077296

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 1290646) is N-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCC2)Cc2ccc(Br)cc2)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is NPMGMJKKRWXHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3S/c1-16-4-10-19(11-5-16)27(25,26)23(14-17-6-8-18(21)9-7-17)15-20(24)22-12-2-3-13-22/h4-11H,2-3,12-15H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide?
N-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 451.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 1290646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).