(3S)-1-benzylsulfonyl-N-(3-bromophenyl)piperidine-3-carboxamide

C19H21BrN2O3S — CID 92641267

IUPAC(3S)-1-benzylsulfonyl-N-(3-bromophenyl)piperidine-3-carboxamide
SMILESO=C(Nc1cccc(Br)c1)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C19H21BrN2O3S/c20-17-9-4-10-18(12-17)21-19(23)16-8-5-11-22(13-16)26(24,25)14-15-6-2-1-3-7-15/h1-4,6-7,9-10,12,16H,5,8,11,13-14H2,(H,21,23)/t16-/m0/s1
InChIKeySQZWJVAJCIFUFW-INIZCTEOSA-N
MW437.36 g/mol
LogP3.63
Rot. Bonds5

About (3S)-1-benzylsulfonyl-N-(3-bromophenyl)piperidine-3-carboxamide

(3S)-1-benzylsulfonyl-N-(3-bromophenyl)piperidine-3-carboxamide (PubChem CID 92641267) has the molecular formula C19H21BrN2O3S and a molecular weight of 437.36 g/mol. Its IUPAC name is (3S)-1-benzylsulfonyl-N-(3-bromophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-benzylsulfonyl-N-(3-bromophenyl)piperidine-3-carboxamide
PubChem CID92641267
Molecular FormulaC19H21BrN2O3S
Molecular Weight437.36 g/mol
Exact Mass436.05
IUPAC Name(3S)-1-benzylsulfonyl-N-(3-bromophenyl)piperidine-3-carboxamide
SMILESO=C(Nc1cccc(Br)c1)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C19H21BrN2O3S/c20-17-9-4-10-18(12-17)21-19(23)16-8-5-11-22(13-16)26(24,25)14-15-6-2-1-3-7-15/h1-4,6-7,9-10,12,16H,5,8,11,13-14H2,(H,21,23)/t16-/m0/s1
InChIKeySQZWJVAJCIFUFW-INIZCTEOSA-N
XLogP3.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(3-bromophenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447080
1-benzylsulfonyl-N-(2-bromophenyl)piperidine-3-carboxamide
CID 50808819
(3S)-N-(3-chlorophenyl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641906
(3S)-N-(3-fluorophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92642216
(3R)-1-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 1444987
(3S)-1-[(4-fluorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 92642100
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 92641688
(3S)-1-benzylsulfonyl-N'-(cyclopropanecarbonyl)piperidine-3-carbohydrazide
CID 1444999
1-benzylsulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 50808749
(3R)-1-benzylsulfonyl-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide
CID 92641334
(3S)-1-ethylsulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 41447046
(3R)-1-ethylsulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 41447048

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzylsulfonyl-N-(3-bromophenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-benzylsulfonyl-N-(3-bromophenyl)piperidine-3-carboxamide (CID 92641267) is (3S)-1-benzylsulfonyl-N-(3-bromophenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-benzylsulfonyl-N-(3-bromophenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-benzylsulfonyl-N-(3-bromophenyl)piperidine-3-carboxamide is O=C(Nc1cccc(Br)c1)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of (3S)-1-benzylsulfonyl-N-(3-bromophenyl)piperidine-3-carboxamide?
The InChIKey is SQZWJVAJCIFUFW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21BrN2O3S/c20-17-9-4-10-18(12-17)21-19(23)16-8-5-11-22(13-16)26(24,25)14-15-6-2-1-3-7-15/h1-4,6-7,9-10,12,16H,5,8,11,13-14H2,(H,21,23)/t16-/m0/s1.
What are the key properties of (3S)-1-benzylsulfonyl-N-(3-bromophenyl)piperidine-3-carboxamide?
(3S)-1-benzylsulfonyl-N-(3-bromophenyl)piperidine-3-carboxamide has a molecular weight of 437.36 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzylsulfonyl-N-(3-bromophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 92641267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).