(3S)-1-(4-bromophenyl)sulfonyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-3-carboxamide

C19H17BrClF3N2O3S — CID 126395199

IUPAC(3S)-1-(4-bromophenyl)sulfonyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C19H17BrClF3N2O3S/c20-14-4-6-15(7-5-14)30(28,29)26-9-1-2-12(11-26)18(27)25-17-10-13(19(22,23)24)3-8-16(17)21/h3-8,10,12H,1-2,9,11H2,(H,25,27)/t12-/m0/s1
InChIKeyUTAIITCRBHXOGE-LBPRGKRZSA-N
MW525.77 g/mol
LogP5.16
Rot. Bonds4

About (3S)-1-(4-bromophenyl)sulfonyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-3-carboxamide

(3S)-1-(4-bromophenyl)sulfonyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-3-carboxamide (PubChem CID 126395199) has the molecular formula C19H17BrClF3N2O3S and a molecular weight of 525.77 g/mol. Its IUPAC name is (3S)-1-(4-bromophenyl)sulfonyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-bromophenyl)sulfonyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-3-carboxamide
PubChem CID126395199
Molecular FormulaC19H17BrClF3N2O3S
Molecular Weight525.77 g/mol
Exact Mass523.98
IUPAC Name(3S)-1-(4-bromophenyl)sulfonyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C19H17BrClF3N2O3S/c20-14-4-6-15(7-5-14)30(28,29)26-9-1-2-12(11-26)18(27)25-17-10-13(19(22,23)24)3-8-16(17)21/h3-8,10,12H,1-2,9,11H2,(H,25,27)/t12-/m0/s1
InChIKeyUTAIITCRBHXOGE-LBPRGKRZSA-N
XLogP5.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.77
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41302518
(3R)-1-(4-bromophenyl)sulfonyl-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide
CID 126391105
(3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447130
(3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 92676559
(3R)-1-(4-bromophenyl)sulfonyl-N-(2,4-dichlorophenyl)piperidine-3-carboxamide
CID 41302407
1-(4-bromophenyl)sulfonyl-N-(3-chloro-2-fluorophenyl)piperidine-3-carboxamide
CID 46696255
N-(2,5-dichlorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 4018187
1-(benzenesulfonyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 60550897
1-(4-bromophenyl)sulfonyl-N-(4-chloro-2-methylphenyl)piperidine-3-carboxamide
CID 5108975
(3S)-1-(4-bromophenyl)sulfonyl-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 126381630
1-(4-bromophenyl)sulfonyl-N-(5-chloro-2-methoxyphenyl)piperidine-3-carboxamide
CID 5221432
N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43872799

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromophenyl)sulfonyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-bromophenyl)sulfonyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-3-carboxamide (CID 126395199) is (3S)-1-(4-bromophenyl)sulfonyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-bromophenyl)sulfonyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-bromophenyl)sulfonyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-3-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of (3S)-1-(4-bromophenyl)sulfonyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The InChIKey is UTAIITCRBHXOGE-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17BrClF3N2O3S/c20-14-4-6-15(7-5-14)30(28,29)26-9-1-2-12(11-26)18(27)25-17-10-13(19(22,23)24)3-8-16(17)21/h3-8,10,12H,1-2,9,11H2,(H,25,27)/t12-/m0/s1.
What are the key properties of (3S)-1-(4-bromophenyl)sulfonyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
(3S)-1-(4-bromophenyl)sulfonyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 525.77 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromophenyl)sulfonyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 126395199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).