2-bromo-N-(6-methylheptan-2-yl)-5-piperidin-1-ylsulfonylbenzamide

C20H31BrN2O3S — CID 43008075

IUPAC2-bromo-N-(6-methylheptan-2-yl)-5-piperidin-1-ylsulfonylbenzamide
SMILESCC(C)CCCC(C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Br
InChIInChI=1S/C20H31BrN2O3S/c1-15(2)8-7-9-16(3)22-20(24)18-14-17(10-11-19(18)21)27(25,26)23-12-5-4-6-13-23/h10-11,14-16H,4-9,12-13H2,1-3H3,(H,22,24)
InChIKeyJDWVVCMNSVBSLN-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.57
Rot. Bonds8

About 2-bromo-N-(6-methylheptan-2-yl)-5-piperidin-1-ylsulfonylbenzamide

2-bromo-N-(6-methylheptan-2-yl)-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 43008075) has the molecular formula C20H31BrN2O3S and a molecular weight of 459.45 g/mol. Its IUPAC name is 2-bromo-N-(6-methylheptan-2-yl)-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(6-methylheptan-2-yl)-5-piperidin-1-ylsulfonylbenzamide
PubChem CID43008075
Molecular FormulaC20H31BrN2O3S
Molecular Weight459.45 g/mol
Exact Mass458.12
IUPAC Name2-bromo-N-(6-methylheptan-2-yl)-5-piperidin-1-ylsulfonylbenzamide
SMILESCC(C)CCCC(C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Br
InChIInChI=1S/C20H31BrN2O3S/c1-15(2)8-7-9-16(3)22-20(24)18-14-17(10-11-19(18)21)27(25,26)23-12-5-4-6-13-23/h10-11,14-16H,4-9,12-13H2,1-3H3,(H,22,24)
InChIKeyJDWVVCMNSVBSLN-UHFFFAOYSA-N
XLogP4.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-pentan-2-yl-5-piperidin-1-ylsulfonylbenzamide
CID 42904727
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-N-(5-methylhexan-2-yl)-5-sulfamoylbenzamide
CID 42940827
N-(6-methylheptan-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 24677488
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-chlorophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26087511

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(6-methylheptan-2-yl)-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-bromo-N-(6-methylheptan-2-yl)-5-piperidin-1-ylsulfonylbenzamide (CID 43008075) is 2-bromo-N-(6-methylheptan-2-yl)-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-bromo-N-(6-methylheptan-2-yl)-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-bromo-N-(6-methylheptan-2-yl)-5-piperidin-1-ylsulfonylbenzamide is CC(C)CCCC(C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Br.
What is the InChIKey of 2-bromo-N-(6-methylheptan-2-yl)-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is JDWVVCMNSVBSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN2O3S/c1-15(2)8-7-9-16(3)22-20(24)18-14-17(10-11-19(18)21)27(25,26)23-12-5-4-6-13-23/h10-11,14-16H,4-9,12-13H2,1-3H3,(H,22,24).
What are the key properties of 2-bromo-N-(6-methylheptan-2-yl)-5-piperidin-1-ylsulfonylbenzamide?
2-bromo-N-(6-methylheptan-2-yl)-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 459.45 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(6-methylheptan-2-yl)-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 43008075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).