1-[2-chloro-5-[(3-chloro-4,5-difluoroanilino)methyl]phenyl]sulfonyl-3-methylpiperidin-4-ol

C19H20Cl2F2N2O3S — CID 129212997

IUPAC1-[2-chloro-5-[(3-chloro-4,5-difluoroanilino)methyl]phenyl]sulfonyl-3-methylpiperidin-4-ol
SMILESCC1CN(S(=O)(=O)c2cc(CNc3cc(F)c(F)c(Cl)c3)ccc2Cl)CCC1O
InChIInChI=1S/C19H20Cl2F2N2O3S/c1-11-10-25(5-4-17(11)26)29(27,28)18-6-12(2-3-14(18)20)9-24-13-7-15(21)19(23)16(22)8-13/h2-3,6-8,11,17,24,26H,4-5,9-10H2,1H3
InChIKeyKNLGNJXSNBWIHD-UHFFFAOYSA-N
MW465.35 g/mol
LogP4.28
Rot. Bonds5

About 1-[2-chloro-5-[(3-chloro-4,5-difluoroanilino)methyl]phenyl]sulfonyl-3-methylpiperidin-4-ol

1-[2-chloro-5-[(3-chloro-4,5-difluoroanilino)methyl]phenyl]sulfonyl-3-methylpiperidin-4-ol (PubChem CID 129212997) has the molecular formula C19H20Cl2F2N2O3S and a molecular weight of 465.35 g/mol. Its IUPAC name is 1-[2-chloro-5-[(3-chloro-4,5-difluoroanilino)methyl]phenyl]sulfonyl-3-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[2-chloro-5-[(3-chloro-4,5-difluoroanilino)methyl]phenyl]sulfonyl-3-methylpiperidin-4-ol
PubChem CID129212997
Molecular FormulaC19H20Cl2F2N2O3S
Molecular Weight465.35 g/mol
Exact Mass464.05
IUPAC Name1-[2-chloro-5-[(3-chloro-4,5-difluoroanilino)methyl]phenyl]sulfonyl-3-methylpiperidin-4-ol
SMILESCC1CN(S(=O)(=O)c2cc(CNc3cc(F)c(F)c(Cl)c3)ccc2Cl)CCC1O
InChIInChI=1S/C19H20Cl2F2N2O3S/c1-11-10-25(5-4-17(11)26)29(27,28)18-6-12(2-3-14(18)20)9-24-13-7-15(21)19(23)16(22)8-13/h2-3,6-8,11,17,24,26H,4-5,9-10H2,1H3
InChIKeyKNLGNJXSNBWIHD-UHFFFAOYSA-N
XLogP4.28
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(3-chloro-4,5-difluorophenyl)-3-(3-ethyl-4-hydroxypiperidin-1-yl)sulfonylbenzamide;N-(3-chloro-4,5-difluorophenyl)-3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzamide;3-(4-hydroxypiperidin-1-yl)sulfonyl-4-methyl-N-(3,4,5-trifluorophenyl)benzamide
CID 160925838
(3S,4S)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 99828026
1-(2-chloro-4-methylphenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680582
3-methyl-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-4-ol
CID 114679139
1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 103052245
[4-chloro-3-(3-methoxy-4-methylpiperidin-1-yl)sulfonylphenyl]methanol
CID 102970791
[1-(2,5-dichlorophenyl)sulfonyl-4-methylpiperidin-3-yl]methanamine
CID 114960842
1-(3-bromo-4-chlorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 106546810
1-(2-amino-5-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114677579
1-(2-fluoro-5-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680583
1-(4-ethylphenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680539
1-(2,5-dichlorophenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979920

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[(3-chloro-4,5-difluoroanilino)methyl]phenyl]sulfonyl-3-methylpiperidin-4-ol?
The IUPAC name of 1-[2-chloro-5-[(3-chloro-4,5-difluoroanilino)methyl]phenyl]sulfonyl-3-methylpiperidin-4-ol (CID 129212997) is 1-[2-chloro-5-[(3-chloro-4,5-difluoroanilino)methyl]phenyl]sulfonyl-3-methylpiperidin-4-ol.
What is the SMILES notation for 1-[2-chloro-5-[(3-chloro-4,5-difluoroanilino)methyl]phenyl]sulfonyl-3-methylpiperidin-4-ol?
The canonical SMILES for 1-[2-chloro-5-[(3-chloro-4,5-difluoroanilino)methyl]phenyl]sulfonyl-3-methylpiperidin-4-ol is CC1CN(S(=O)(=O)c2cc(CNc3cc(F)c(F)c(Cl)c3)ccc2Cl)CCC1O.
What is the InChIKey of 1-[2-chloro-5-[(3-chloro-4,5-difluoroanilino)methyl]phenyl]sulfonyl-3-methylpiperidin-4-ol?
The InChIKey is KNLGNJXSNBWIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2F2N2O3S/c1-11-10-25(5-4-17(11)26)29(27,28)18-6-12(2-3-14(18)20)9-24-13-7-15(21)19(23)16(22)8-13/h2-3,6-8,11,17,24,26H,4-5,9-10H2,1H3.
What are the key properties of 1-[2-chloro-5-[(3-chloro-4,5-difluoroanilino)methyl]phenyl]sulfonyl-3-methylpiperidin-4-ol?
1-[2-chloro-5-[(3-chloro-4,5-difluoroanilino)methyl]phenyl]sulfonyl-3-methylpiperidin-4-ol has a molecular weight of 465.35 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[(3-chloro-4,5-difluoroanilino)methyl]phenyl]sulfonyl-3-methylpiperidin-4-ol is sourced from PubChem (CID 129212997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).