(3R)-1-(4-bromophenyl)sulfonyl-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide

C18H16BrCl3N2O3S — CID 126391105

IUPAC(3R)-1-(4-bromophenyl)sulfonyl-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide
SMILESO=C(Nc1cc(Cl)c(Cl)cc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C18H16BrCl3N2O3S/c19-12-3-5-13(6-4-12)28(26,27)24-7-1-2-11(10-24)18(25)23-17-9-15(21)14(20)8-16(17)22/h3-6,8-9,11H,1-2,7,10H2,(H,23,25)/t11-/m1/s1
InChIKeyMOTMHIXAWSDNAX-LLVKDONJSA-N
MW526.67 g/mol
LogP5.45
Rot. Bonds4

About (3R)-1-(4-bromophenyl)sulfonyl-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide

(3R)-1-(4-bromophenyl)sulfonyl-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide (PubChem CID 126391105) has the molecular formula C18H16BrCl3N2O3S and a molecular weight of 526.67 g/mol. Its IUPAC name is (3R)-1-(4-bromophenyl)sulfonyl-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-bromophenyl)sulfonyl-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide
PubChem CID126391105
Molecular FormulaC18H16BrCl3N2O3S
Molecular Weight526.67 g/mol
Exact Mass523.91
IUPAC Name(3R)-1-(4-bromophenyl)sulfonyl-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide
SMILESO=C(Nc1cc(Cl)c(Cl)cc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C18H16BrCl3N2O3S/c19-12-3-5-13(6-4-12)28(26,27)24-7-1-2-11(10-24)18(25)23-17-9-15(21)14(20)8-16(17)22/h3-6,8-9,11H,1-2,7,10H2,(H,23,25)/t11-/m1/s1
InChIKeyMOTMHIXAWSDNAX-LLVKDONJSA-N
XLogP5.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.67
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-bromophenyl)sulfonyl-N-(2,4-dichlorophenyl)piperidine-3-carboxamide
CID 41302407
(3S)-1-(4-bromophenyl)sulfonyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 126395199
1-(4-bromophenyl)sulfonyl-N-(3-chloro-2-fluorophenyl)piperidine-3-carboxamide
CID 46696255
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-chlorophenyl)sulfonyl-N-(2,4-dichlorophenyl)piperidine-3-carboxamide
CID 43042431
1-(4-bromophenyl)sulfonyl-N-(5-chloro-2-methoxyphenyl)piperidine-3-carboxamide
CID 5221432
(3S)-1-(4-bromophenyl)sulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 41302253
(3R)-1-(4-bromophenyl)sulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 41302252
N-(2,5-dichlorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 4018187
(3R)-N-(4-bromo-2-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 26690844
1-(dimethylsulfamoyl)-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide
CID 43905928

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromophenyl)sulfonyl-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-bromophenyl)sulfonyl-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide (CID 126391105) is (3R)-1-(4-bromophenyl)sulfonyl-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-bromophenyl)sulfonyl-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-bromophenyl)sulfonyl-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide is O=C(Nc1cc(Cl)c(Cl)cc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of (3R)-1-(4-bromophenyl)sulfonyl-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide?
The InChIKey is MOTMHIXAWSDNAX-LLVKDONJSA-N. The full InChI is InChI=1S/C18H16BrCl3N2O3S/c19-12-3-5-13(6-4-12)28(26,27)24-7-1-2-11(10-24)18(25)23-17-9-15(21)14(20)8-16(17)22/h3-6,8-9,11H,1-2,7,10H2,(H,23,25)/t11-/m1/s1.
What are the key properties of (3R)-1-(4-bromophenyl)sulfonyl-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide?
(3R)-1-(4-bromophenyl)sulfonyl-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide has a molecular weight of 526.67 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromophenyl)sulfonyl-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 126391105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).