2-bromo-N-(3-methylbutyl)-5-pyrrolidin-1-ylsulfonylbenzamide

C16H23BrN2O3S — CID 26253332

IUPAC2-bromo-N-(3-methylbutyl)-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)CCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br
InChIInChI=1S/C16H23BrN2O3S/c1-12(2)7-8-18-16(20)14-11-13(5-6-15(14)17)23(21,22)19-9-3-4-10-19/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,18,20)
InChIKeyAZGHVKSFNUZNSB-UHFFFAOYSA-N
MW403.34 g/mol
LogP3.01
Rot. Bonds6

About 2-bromo-N-(3-methylbutyl)-5-pyrrolidin-1-ylsulfonylbenzamide

2-bromo-N-(3-methylbutyl)-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 26253332) has the molecular formula C16H23BrN2O3S and a molecular weight of 403.34 g/mol. Its IUPAC name is 2-bromo-N-(3-methylbutyl)-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(3-methylbutyl)-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID26253332
Molecular FormulaC16H23BrN2O3S
Molecular Weight403.34 g/mol
Exact Mass402.06
IUPAC Name2-bromo-N-(3-methylbutyl)-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)CCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br
InChIInChI=1S/C16H23BrN2O3S/c1-12(2)7-8-18-16(20)14-11-13(5-6-15(14)17)23(21,22)19-9-3-4-10-19/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,18,20)
InChIKeyAZGHVKSFNUZNSB-UHFFFAOYSA-N
XLogP3.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(6-methylheptan-2-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 43008075
2-bromo-N-pentan-2-yl-5-piperidin-1-ylsulfonylbenzamide
CID 42904727
2-bromo-N-[3-(2-methylimidazol-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55959113
2-bromo-N-(2-morpholin-4-ylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 35162191
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
6-(azepan-1-ylsulfonyl)-N-(3-methylbutyl)-2-oxo-1H-quinoline-4-carboxamide
CID 22427069
2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 796412
2-bromo-N-methyl-N-(4-methylpentan-2-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 43067406
methyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate
CID 55344069
N-(2-anilino-2-oxoethyl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55837158
2-bromo-N-[(2-methoxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26734286

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-methylbutyl)-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-bromo-N-(3-methylbutyl)-5-pyrrolidin-1-ylsulfonylbenzamide (CID 26253332) is 2-bromo-N-(3-methylbutyl)-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-bromo-N-(3-methylbutyl)-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-bromo-N-(3-methylbutyl)-5-pyrrolidin-1-ylsulfonylbenzamide is CC(C)CCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br.
What is the InChIKey of 2-bromo-N-(3-methylbutyl)-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is AZGHVKSFNUZNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3S/c1-12(2)7-8-18-16(20)14-11-13(5-6-15(14)17)23(21,22)19-9-3-4-10-19/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,18,20).
What are the key properties of 2-bromo-N-(3-methylbutyl)-5-pyrrolidin-1-ylsulfonylbenzamide?
2-bromo-N-(3-methylbutyl)-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 403.34 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-methylbutyl)-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 26253332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).