(3S)-N-(4-bromo-3-chlorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

C16H16BrClN2O3S2 — CID 92642718

IUPAC(3S)-N-(4-bromo-3-chlorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(Nc1ccc(Br)c(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C16H16BrClN2O3S2/c17-13-6-5-12(9-14(13)18)19-16(21)11-3-1-7-20(10-11)25(22,23)15-4-2-8-24-15/h2,4-6,8-9,11H,1,3,7,10H2,(H,19,21)/t11-/m0/s1
InChIKeyYWASGEVRQMYKAC-NSHDSACASA-N
MW463.81 g/mol
LogP4.20
Rot. Bonds4

About (3S)-N-(4-bromo-3-chlorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

(3S)-N-(4-bromo-3-chlorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (PubChem CID 92642718) has the molecular formula C16H16BrClN2O3S2 and a molecular weight of 463.81 g/mol. Its IUPAC name is (3S)-N-(4-bromo-3-chlorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-bromo-3-chlorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
PubChem CID92642718
Molecular FormulaC16H16BrClN2O3S2
Molecular Weight463.81 g/mol
Exact Mass461.95
IUPAC Name(3S)-N-(4-bromo-3-chlorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(Nc1ccc(Br)c(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C16H16BrClN2O3S2/c17-13-6-5-12(9-14(13)18)19-16(21)11-3-1-7-20(10-11)25(22,23)15-4-2-8-24-15/h2,4-6,8-9,11H,1,3,7,10H2,(H,19,21)/t11-/m0/s1
InChIKeyYWASGEVRQMYKAC-NSHDSACASA-N
XLogP4.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.81
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(3,4-difluorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 7012522
N-(2,4-dichlorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 55412213
N-(4-bromo-3-chlorophenyl)-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 43905127
(3S)-N-(4-carbamoylphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9076312
(3S)-N-(4-methoxyphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51427170
(3S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9397559
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 42923024
(3R)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9397582
N-(9H-fluoren-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 18268486
(3R)-N-[3-(hydroxymethyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9092353
methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)amino]benzoate
CID 46764341
N-(1H-indazol-5-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 134037452

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-bromo-3-chlorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-bromo-3-chlorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (CID 92642718) is (3S)-N-(4-bromo-3-chlorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-bromo-3-chlorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-bromo-3-chlorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is O=C(Nc1ccc(Br)c(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1.
What is the InChIKey of (3S)-N-(4-bromo-3-chlorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is YWASGEVRQMYKAC-NSHDSACASA-N. The full InChI is InChI=1S/C16H16BrClN2O3S2/c17-13-6-5-12(9-14(13)18)19-16(21)11-3-1-7-20(10-11)25(22,23)15-4-2-8-24-15/h2,4-6,8-9,11H,1,3,7,10H2,(H,19,21)/t11-/m0/s1.
What are the key properties of (3S)-N-(4-bromo-3-chlorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
(3S)-N-(4-bromo-3-chlorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 463.81 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-bromo-3-chlorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 92642718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).