2-bromo-N-pentan-2-yl-5-piperidin-1-ylsulfonylbenzamide

C17H25BrN2O3S — CID 42904727

IUPAC2-bromo-N-pentan-2-yl-5-piperidin-1-ylsulfonylbenzamide
SMILESCCCC(C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Br
InChIInChI=1S/C17H25BrN2O3S/c1-3-7-13(2)19-17(21)15-12-14(8-9-16(15)18)24(22,23)20-10-5-4-6-11-20/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,19,21)
InChIKeyREDJHEHREDIUML-UHFFFAOYSA-N
MW417.37 g/mol
LogP3.54
Rot. Bonds6

About 2-bromo-N-pentan-2-yl-5-piperidin-1-ylsulfonylbenzamide

2-bromo-N-pentan-2-yl-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 42904727) has the molecular formula C17H25BrN2O3S and a molecular weight of 417.37 g/mol. Its IUPAC name is 2-bromo-N-pentan-2-yl-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-bromo-N-pentan-2-yl-5-piperidin-1-ylsulfonylbenzamide
PubChem CID42904727
Molecular FormulaC17H25BrN2O3S
Molecular Weight417.37 g/mol
Exact Mass416.08
IUPAC Name2-bromo-N-pentan-2-yl-5-piperidin-1-ylsulfonylbenzamide
SMILESCCCC(C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Br
InChIInChI=1S/C17H25BrN2O3S/c1-3-7-13(2)19-17(21)15-12-14(8-9-16(15)18)24(22,23)20-10-5-4-6-11-20/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,19,21)
InChIKeyREDJHEHREDIUML-UHFFFAOYSA-N
XLogP3.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 53.54
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-(3-methylbutyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26253332
methyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate
CID 55344069
2-bromo-5-(tert-butylsulfamoyl)-N-[(2R)-pentan-2-yl]benzamide
CID 32537367
5-(azepan-1-ylsulfonyl)-2-chloro-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 92882514
2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 796412
2-bromo-5-piperidin-1-ylsulfonyl-N-prop-2-enylbenzamide
CID 9442255
2-bromo-N-methyl-N-(4-methylpentan-2-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 43067406
5-(azepan-1-ylsulfonyl)-2-methyl-N-(4-phenylbutan-2-yl)benzamide
CID 43882561
2-bromo-N-[1-(3-propan-2-yloxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55724190
2-bromo-N-[4-(diethylamino)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26087024
2-bromo-N-(4-chlorophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26087511

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-pentan-2-yl-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-bromo-N-pentan-2-yl-5-piperidin-1-ylsulfonylbenzamide (CID 42904727) is 2-bromo-N-pentan-2-yl-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-bromo-N-pentan-2-yl-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-bromo-N-pentan-2-yl-5-piperidin-1-ylsulfonylbenzamide is CCCC(C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Br.
What is the InChIKey of 2-bromo-N-pentan-2-yl-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is REDJHEHREDIUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O3S/c1-3-7-13(2)19-17(21)15-12-14(8-9-16(15)18)24(22,23)20-10-5-4-6-11-20/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,19,21).
What are the key properties of 2-bromo-N-pentan-2-yl-5-piperidin-1-ylsulfonylbenzamide?
2-bromo-N-pentan-2-yl-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 417.37 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-pentan-2-yl-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 42904727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).