1-(4-bromophenyl)sulfonyl-N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-3-carboxamide

C20H20BrN3O4S — CID 24612048

IUPAC1-(4-bromophenyl)sulfonyl-N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-3-carboxamide
SMILESCc1nc2cc(NC(=O)C3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)ccc2o1
InChIInChI=1S/C20H20BrN3O4S/c1-13-22-18-11-16(6-9-19(18)28-13)23-20(25)14-3-2-10-24(12-14)29(26,27)17-7-4-15(21)5-8-17/h4-9,11,14H,2-3,10,12H2,1H3,(H,23,25)
InChIKeyCXIMMZSDUMIVNI-UHFFFAOYSA-N
MW478.37 g/mol
LogP3.94
Rot. Bonds4

About 1-(4-bromophenyl)sulfonyl-N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-3-carboxamide

1-(4-bromophenyl)sulfonyl-N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-3-carboxamide (PubChem CID 24612048) has the molecular formula C20H20BrN3O4S and a molecular weight of 478.37 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-3-carboxamide
PubChem CID24612048
Molecular FormulaC20H20BrN3O4S
Molecular Weight478.37 g/mol
Exact Mass477.04
IUPAC Name1-(4-bromophenyl)sulfonyl-N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-3-carboxamide
SMILESCc1nc2cc(NC(=O)C3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)ccc2o1
InChIInChI=1S/C20H20BrN3O4S/c1-13-22-18-11-16(6-9-19(18)28-13)23-20(25)14-3-2-10-24(12-14)29(26,27)17-7-4-15(21)5-8-17/h4-9,11,14H,2-3,10,12H2,1H3,(H,23,25)
InChIKeyCXIMMZSDUMIVNI-UHFFFAOYSA-N
XLogP3.94
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(benzenesulfonyl)-N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-3-carboxamide
CID 38747759
(3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 41302306
(3S)-N-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078601
N-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide
CID 2981655
1-(4-bromophenyl)sulfonyl-N-(3,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 4045668
(3S)-1-(4-bromophenyl)sulfonyl-N-(4-fluorophenyl)piperidine-3-carboxamide
CID 41302452
(3R)-1-(4-bromophenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
CID 126380948
(3S)-1-(4-bromophenyl)sulfonyl-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 126381630
methyl 4-[[(3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 2234292
N-(3-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863431
(3S)-1-(4-bromophenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 41302466
(3S)-1-(4-bromophenyl)sulfonyl-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 1243346

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-3-carboxamide?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-3-carboxamide (CID 24612048) is 1-(4-bromophenyl)sulfonyl-N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-3-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-3-carboxamide is Cc1nc2cc(NC(=O)C3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)ccc2o1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-3-carboxamide?
The InChIKey is CXIMMZSDUMIVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4S/c1-13-22-18-11-16(6-9-19(18)28-13)23-20(25)14-3-2-10-24(12-14)29(26,27)17-7-4-15(21)5-8-17/h4-9,11,14H,2-3,10,12H2,1H3,(H,23,25).
What are the key properties of 1-(4-bromophenyl)sulfonyl-N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-3-carboxamide?
1-(4-bromophenyl)sulfonyl-N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-3-carboxamide has a molecular weight of 478.37 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-3-carboxamide is sourced from PubChem (CID 24612048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).