2-bromo-N-[3-(2-methylimidazol-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide

C18H23BrN4O3S — CID 55959113

IUPAC2-bromo-N-[3-(2-methylimidazol-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1nccn1CCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br
InChIInChI=1S/C18H23BrN4O3S/c1-14-20-8-12-22(14)9-4-7-21-18(24)16-13-15(5-6-17(16)19)27(25,26)23-10-2-3-11-23/h5-6,8,12-13H,2-4,7,9-11H2,1H3,(H,21,24)
InChIKeyCBBYLRVISRNECX-UHFFFAOYSA-N
MW455.38 g/mol
LogP2.56
Rot. Bonds7

About 2-bromo-N-[3-(2-methylimidazol-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide

2-bromo-N-[3-(2-methylimidazol-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 55959113) has the molecular formula C18H23BrN4O3S and a molecular weight of 455.38 g/mol. Its IUPAC name is 2-bromo-N-[3-(2-methylimidazol-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[3-(2-methylimidazol-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID55959113
Molecular FormulaC18H23BrN4O3S
Molecular Weight455.38 g/mol
Exact Mass454.07
IUPAC Name2-bromo-N-[3-(2-methylimidazol-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1nccn1CCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br
InChIInChI=1S/C18H23BrN4O3S/c1-14-20-8-12-22(14)9-4-7-21-18(24)16-13-15(5-6-17(16)19)27(25,26)23-10-2-3-11-23/h5-6,8,12-13H,2-4,7,9-11H2,1H3,(H,21,24)
InChIKeyCBBYLRVISRNECX-UHFFFAOYSA-N
XLogP2.56
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-bromo-N-[3-(2-methylimidazol-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-(3-methylbutyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26253332
2-bromo-N-(2-morpholin-4-ylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 35162191
5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide
CID 53281850
2-bromo-N-[2-(2-fluorophenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 39709170
2-bromo-5-piperidin-1-ylsulfonyl-N-prop-2-enylbenzamide
CID 9442255
N-[3-(azepan-1-yl)propyl]-2-bromo-5-sulfamoylbenzamide
CID 134057435
N-(2-anilino-2-oxoethyl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55837158
5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide
CID 28590824
2-chloro-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 92679670
5-(azepan-1-ylsulfonyl)-2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 30385578
2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 796412
5-amino-2-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzamide;dihydrochloride
CID 120647272

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(2-methylimidazol-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-bromo-N-[3-(2-methylimidazol-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide (CID 55959113) is 2-bromo-N-[3-(2-methylimidazol-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-bromo-N-[3-(2-methylimidazol-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-bromo-N-[3-(2-methylimidazol-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide is Cc1nccn1CCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br.
What is the InChIKey of 2-bromo-N-[3-(2-methylimidazol-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is CBBYLRVISRNECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O3S/c1-14-20-8-12-22(14)9-4-7-21-18(24)16-13-15(5-6-17(16)19)27(25,26)23-10-2-3-11-23/h5-6,8,12-13H,2-4,7,9-11H2,1H3,(H,21,24).
What are the key properties of 2-bromo-N-[3-(2-methylimidazol-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
2-bromo-N-[3-(2-methylimidazol-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 455.38 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(2-methylimidazol-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55959113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).