N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-2-[(2,5-difluorophenyl)methyl]piperidine-1-carboxamide

C29H32ClF2N3O3S2 — CID 167977034

IUPACN-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-2-[(2,5-difluorophenyl)methyl]piperidine-1-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Sc2ccc(Cl)cc2)c(NC(=O)N2CCCCC2Cc2cc(F)ccc2F)c1
InChIInChI=1S/C29H32ClF2N3O3S2/c1-3-34(4-2)40(37,38)25-13-15-28(39-24-11-8-21(30)9-12-24)27(19-25)33-29(36)35-16-6-5-7-23(35)18-20-17-22(31)10-14-26(20)32/h8-15,17,19,23H,3-7,16,18H2,1-2H3,(H,33,36)
InChIKeyYJKIBZUXZKZKDV-UHFFFAOYSA-N
MW608.18 g/mol
LogP7.43
Rot. Bonds9

About N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-2-[(2,5-difluorophenyl)methyl]piperidine-1-carboxamide

N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-2-[(2,5-difluorophenyl)methyl]piperidine-1-carboxamide (PubChem CID 167977034) has the molecular formula C29H32ClF2N3O3S2 and a molecular weight of 608.18 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-2-[(2,5-difluorophenyl)methyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-2-[(2,5-difluorophenyl)methyl]piperidine-1-carboxamide
PubChem CID167977034
Molecular FormulaC29H32ClF2N3O3S2
Molecular Weight608.18 g/mol
Exact Mass607.15
IUPAC NameN-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-2-[(2,5-difluorophenyl)methyl]piperidine-1-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Sc2ccc(Cl)cc2)c(NC(=O)N2CCCCC2Cc2cc(F)ccc2F)c1
InChIInChI=1S/C29H32ClF2N3O3S2/c1-3-34(4-2)40(37,38)25-13-15-28(39-24-11-8-21(30)9-12-24)27(19-25)33-29(36)35-16-6-5-7-23(35)18-20-17-22(31)10-14-26(20)32/h8-15,17,19,23H,3-7,16,18H2,1-2H3,(H,33,36)
InChIKeyYJKIBZUXZKZKDV-UHFFFAOYSA-N
XLogP7.43
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.18
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(2,5-difluorophenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61182627
2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-(2,5-difluorophenyl)acetamide
CID 28547200
N-(4-chloro-2-methylphenyl)-2-ethylpiperidine-1-carboxamide
CID 108990888
N-(4-chlorophenyl)-2-ethylpiperidine-1-carboxamide
CID 3111956
N-[5-(diethylsulfamoyl)-2-methylsulfanylphenyl]acetamide
CID 100500584
N-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]cyclobutanecarboxamide
CID 7551410
N-[5-(diethylsulfamoyl)-2-piperidin-1-ylphenyl]cyclopropanecarboxamide
CID 7478657
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 24615851
2-[1-[(5-fluoro-2-methylphenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61191042
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55752758
N-[1-(2,4-difluorophenyl)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111427674
(2S)-2-(azocan-1-yl)-N-[2-chloro-5-(diethylsulfamoyl)phenyl]propanamide
CID 8583559

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-2-[(2,5-difluorophenyl)methyl]piperidine-1-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-2-[(2,5-difluorophenyl)methyl]piperidine-1-carboxamide (CID 167977034) is N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-2-[(2,5-difluorophenyl)methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-2-[(2,5-difluorophenyl)methyl]piperidine-1-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-2-[(2,5-difluorophenyl)methyl]piperidine-1-carboxamide is CCN(CC)S(=O)(=O)c1ccc(Sc2ccc(Cl)cc2)c(NC(=O)N2CCCCC2Cc2cc(F)ccc2F)c1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-2-[(2,5-difluorophenyl)methyl]piperidine-1-carboxamide?
The InChIKey is YJKIBZUXZKZKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2N3O3S2/c1-3-34(4-2)40(37,38)25-13-15-28(39-24-11-8-21(30)9-12-24)27(19-25)33-29(36)35-16-6-5-7-23(35)18-20-17-22(31)10-14-26(20)32/h8-15,17,19,23H,3-7,16,18H2,1-2H3,(H,33,36).
What are the key properties of N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-2-[(2,5-difluorophenyl)methyl]piperidine-1-carboxamide?
N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-2-[(2,5-difluorophenyl)methyl]piperidine-1-carboxamide has a molecular weight of 608.18 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-2-[(2,5-difluorophenyl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 167977034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).