N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide

C21H25BrN2O3S — CID 55898654

IUPACN-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CCCC2c2ccc(Br)cc2)c1
InChIInChI=1S/C21H25BrN2O3S/c1-15-5-6-16(2)20(14-15)28(26,27)23-12-11-21(25)24-13-3-4-19(24)17-7-9-18(22)10-8-17/h5-10,14,19,23H,3-4,11-13H2,1-2H3
InChIKeyZLEXZQPKLHCPIZ-UHFFFAOYSA-N
MW465.41 g/mol
LogP4.10
Rot. Bonds6

About N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide

N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 55898654) has the molecular formula C21H25BrN2O3S and a molecular weight of 465.41 g/mol. Its IUPAC name is N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
PubChem CID55898654
Molecular FormulaC21H25BrN2O3S
Molecular Weight465.41 g/mol
Exact Mass464.08
IUPAC NameN-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CCCC2c2ccc(Br)cc2)c1
InChIInChI=1S/C21H25BrN2O3S/c1-15-5-6-16(2)20(14-15)28(26,27)23-12-11-21(25)24-13-3-4-19(24)17-7-9-18(22)10-8-17/h5-10,14,19,23H,3-4,11-13H2,1-2H3
InChIKeyZLEXZQPKLHCPIZ-UHFFFAOYSA-N
XLogP4.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
CID 55955894
N-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 35592625
4-bromo-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 41104041
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,2-dimethylimidazole-4-sulfonamide
CID 86951270
3-(methylamino)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 83629742
N-[2-(4-bromophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide
CID 113099742
2-[4-[3-[(2,5-dimethylphenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55718882
(E)-N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide
CID 86952499
N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 166410994
bis[2-(4-bromophenyl)pyrrolidin-1-yl]methanone
CID 175308107
1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
CID 94824254

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide (CID 55898654) is N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CCCC2c2ccc(Br)cc2)c1.
What is the InChIKey of N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is ZLEXZQPKLHCPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3S/c1-15-5-6-16(2)20(14-15)28(26,27)23-12-11-21(25)24-13-3-4-19(24)17-7-9-18(22)10-8-17/h5-10,14,19,23H,3-4,11-13H2,1-2H3.
What are the key properties of N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide?
N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 465.41 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 55898654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).