(3S)-1-[2-(4-bromophenyl)sulfonylethyl]piperidine-3-carboxamide

C14H19BrN2O3S — CID 9305070

IUPAC(3S)-1-[2-(4-bromophenyl)sulfonylethyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(CCS(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C14H19BrN2O3S/c15-12-3-5-13(6-4-12)21(19,20)9-8-17-7-1-2-11(10-17)14(16)18/h3-6,11H,1-2,7-10H2,(H2,16,18)/t11-/m0/s1
InChIKeyCOWBSBRIPODOCF-NSHDSACASA-N
MW375.29 g/mol
LogP1.42
Rot. Bonds5

About (3S)-1-[2-(4-bromophenyl)sulfonylethyl]piperidine-3-carboxamide

(3S)-1-[2-(4-bromophenyl)sulfonylethyl]piperidine-3-carboxamide (PubChem CID 9305070) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is (3S)-1-[2-(4-bromophenyl)sulfonylethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(4-bromophenyl)sulfonylethyl]piperidine-3-carboxamide
PubChem CID9305070
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Name(3S)-1-[2-(4-bromophenyl)sulfonylethyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(CCS(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C14H19BrN2O3S/c15-12-3-5-13(6-4-12)21(19,20)9-8-17-7-1-2-11(10-17)14(16)18/h3-6,11H,1-2,7-10H2,(H2,16,18)/t11-/m0/s1
InChIKeyCOWBSBRIPODOCF-NSHDSACASA-N
XLogP1.42
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[2-(4-bromophenyl)sulfonylethyl]piperidin-3-ol
CID 94156277
1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid
CID 63031361
[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-3-yl]methanol
CID 60642353
(9aS)-2-[2-(4-bromophenyl)sulfonylethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124779737
1-[2-(4-bromophenyl)sulfonylethyl]-3-methylpiperidin-4-ol
CID 114681390
1-[2-(4-methylphenyl)sulfonylethyl]piperidine-4-carboxamide
CID 23735152
1-[2-(benzenesulfonyl)ethyl]piperidine-4-carboxamide
CID 2821924
[1-[2-(4-chlorophenyl)sulfonylethyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 55501337
(3R)-1-[2-(4-chlorophenyl)sulfonylethyl]piperidin-3-ol
CID 39894569
1-[2-(4-chlorophenyl)sulfonylethyl]piperidin-3-ol
CID 42913567
1-[2-(4-bromophenyl)sulfonylethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720539
1-[(5-bromo-2-pyridinyl)methyl]piperidine-3-carboxamide
CID 115622557

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-bromophenyl)sulfonylethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(4-bromophenyl)sulfonylethyl]piperidine-3-carboxamide (CID 9305070) is (3S)-1-[2-(4-bromophenyl)sulfonylethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(4-bromophenyl)sulfonylethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(4-bromophenyl)sulfonylethyl]piperidine-3-carboxamide is NC(=O)[C@H]1CCCN(CCS(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of (3S)-1-[2-(4-bromophenyl)sulfonylethyl]piperidine-3-carboxamide?
The InChIKey is COWBSBRIPODOCF-NSHDSACASA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c15-12-3-5-13(6-4-12)21(19,20)9-8-17-7-1-2-11(10-17)14(16)18/h3-6,11H,1-2,7-10H2,(H2,16,18)/t11-/m0/s1.
What are the key properties of (3S)-1-[2-(4-bromophenyl)sulfonylethyl]piperidine-3-carboxamide?
(3S)-1-[2-(4-bromophenyl)sulfonylethyl]piperidine-3-carboxamide has a molecular weight of 375.29 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-bromophenyl)sulfonylethyl]piperidine-3-carboxamide is sourced from PubChem (CID 9305070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).