N-[4-(difluoromethylsulfanyl)phenyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide

C21H24F2N2O3S2 — CID 26499251

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(SC(F)F)cc3)CC2)cc1C
InChIInChI=1S/C21H24F2N2O3S2/c1-14-3-8-19(13-15(14)2)30(27,28)25-11-9-16(10-12-25)20(26)24-17-4-6-18(7-5-17)29-21(22)23/h3-8,13,16,21H,9-12H2,1-2H3,(H,24,26)
InChIKeyOCSGMNKTAZGRHA-UHFFFAOYSA-N
MW454.56 g/mol
LogP4.66
Rot. Bonds6

About N-[4-(difluoromethylsulfanyl)phenyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide

N-[4-(difluoromethylsulfanyl)phenyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 26499251) has the molecular formula C21H24F2N2O3S2 and a molecular weight of 454.56 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID26499251
Molecular FormulaC21H24F2N2O3S2
Molecular Weight454.56 g/mol
Exact Mass454.12
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(SC(F)F)cc3)CC2)cc1C
InChIInChI=1S/C21H24F2N2O3S2/c1-14-3-8-19(13-15(14)2)30(27,28)25-11-9-16(10-12-25)20(26)24-17-4-6-18(7-5-17)29-21(22)23/h3-8,13,16,21H,9-12H2,1-2H3,(H,24,26)
InChIKeyOCSGMNKTAZGRHA-UHFFFAOYSA-N
XLogP4.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(carbamoylamino)phenyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 33151117
1-(3,4-dimethylphenyl)sulfonyl-N-(4-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 55748874
N-(4-cyanophenyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26687484
1-(3,4-dimethylphenyl)sulfonyl-N-(4-ethoxyphenyl)piperidine-4-carboxamide
CID 7947516
N-(6-amino-3-pyridinyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119515348
1-(3,4-dimethylphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 8759981
N-(2,6-dimethylphenyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26894384
N-(3-acetylphenyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 34830036
1-(3,4-dimethoxyphenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
CID 1088318
1-(3,4-dimethylphenyl)sulfonyl-N-(1-ethyl-6-oxo-3-pyridinyl)piperidine-4-carboxamide
CID 60552518
4-[[1-(4-chloro-3-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoic acid
CID 1444979
1-(3,4-dimethylphenyl)sulfonyl-N-[3-(dimethylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 24687063

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide (CID 26499251) is N-[4-(difluoromethylsulfanyl)phenyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(SC(F)F)cc3)CC2)cc1C.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is OCSGMNKTAZGRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O3S2/c1-14-3-8-19(13-15(14)2)30(27,28)25-11-9-16(10-12-25)20(26)24-17-4-6-18(7-5-17)29-21(22)23/h3-8,13,16,21H,9-12H2,1-2H3,(H,24,26).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide?
N-[4-(difluoromethylsulfanyl)phenyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 454.56 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 26499251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).