2-bromo-N-(2-tert-butylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide

C21H31BrN2O3S — CID 55593718

IUPAC2-bromo-N-(2-tert-butylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)(C)C1CCCCC1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br
InChIInChI=1S/C21H31BrN2O3S/c1-21(2,3)17-8-4-5-9-19(17)23-20(25)16-14-15(10-11-18(16)22)28(26,27)24-12-6-7-13-24/h10-11,14,17,19H,4-9,12-13H2,1-3H3,(H,23,25)
InChIKeyKDFVWKGSDVRPOT-UHFFFAOYSA-N
MW471.46 g/mol
LogP4.57
Rot. Bonds4

About 2-bromo-N-(2-tert-butylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide

2-bromo-N-(2-tert-butylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 55593718) has the molecular formula C21H31BrN2O3S and a molecular weight of 471.46 g/mol. Its IUPAC name is 2-bromo-N-(2-tert-butylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(2-tert-butylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID55593718
Molecular FormulaC21H31BrN2O3S
Molecular Weight471.46 g/mol
Exact Mass470.12
IUPAC Name2-bromo-N-(2-tert-butylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)(C)C1CCCCC1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br
InChIInChI=1S/C21H31BrN2O3S/c1-21(2,3)17-8-4-5-9-19(17)23-20(25)16-14-15(10-11-18(16)22)28(26,27)24-12-6-7-13-24/h10-11,14,17,19H,4-9,12-13H2,1-3H3,(H,23,25)
InChIKeyKDFVWKGSDVRPOT-UHFFFAOYSA-N
XLogP4.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 796412
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CID 26087511
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-tert-butylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-bromo-N-(2-tert-butylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide (CID 55593718) is 2-bromo-N-(2-tert-butylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-bromo-N-(2-tert-butylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-bromo-N-(2-tert-butylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide is CC(C)(C)C1CCCCC1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br.
What is the InChIKey of 2-bromo-N-(2-tert-butylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is KDFVWKGSDVRPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN2O3S/c1-21(2,3)17-8-4-5-9-19(17)23-20(25)16-14-15(10-11-18(16)22)28(26,27)24-12-6-7-13-24/h10-11,14,17,19H,4-9,12-13H2,1-3H3,(H,23,25).
What are the key properties of 2-bromo-N-(2-tert-butylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide?
2-bromo-N-(2-tert-butylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 471.46 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-tert-butylcyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55593718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).