4-chloro-3-(1-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide

C19H18ClF3N2O3S — CID 130397526

IUPAC4-chloro-3-(1-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESCN1CCC(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)CC1
InChIInChI=1S/C19H18ClF3N2O3S/c1-25-6-4-13(5-7-25)29(27,28)17-8-11(2-3-14(17)20)19(26)24-12-9-15(21)18(23)16(22)10-12/h2-3,8-10,13H,4-7H2,1H3,(H,24,26)
InChIKeyHBMMBOHXOOHDQJ-UHFFFAOYSA-N
MW446.88 g/mol
LogP3.88
Rot. Bonds4

About 4-chloro-3-(1-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-(1-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130397526) has the molecular formula C19H18ClF3N2O3S and a molecular weight of 446.88 g/mol. Its IUPAC name is 4-chloro-3-(1-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-(1-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID130397526
Molecular FormulaC19H18ClF3N2O3S
Molecular Weight446.88 g/mol
Exact Mass446.07
IUPAC Name4-chloro-3-(1-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESCN1CCC(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)CC1
InChIInChI=1S/C19H18ClF3N2O3S/c1-25-6-4-13(5-7-25)29(27,28)17-8-11(2-3-14(17)20)19(26)24-12-9-15(21)18(23)16(22)10-12/h2-3,8-10,13H,4-7H2,1H3,(H,24,26)
InChIKeyHBMMBOHXOOHDQJ-UHFFFAOYSA-N
XLogP3.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.88
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate
CID 130397517
4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 137409721
4-chloro-3-(3-hydroxycyclohexyl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425110
[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylcyclohexyl] (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 169426164
tert-butyl 3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 130425142
4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402368
4-chloro-3-[[8-[(1R,2R)-1,2-dihydroxypropyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 148909229
4-chloro-3-[[(1S,5R)-8-(1,2-dihydroxypropyl)-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 170079595
4-chloro-3-[[9-hydroxy-9-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 138479998
4-chloro-3-[[(5S)-8-hydroxy-8-(2-methylsulfonylethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 148607380
methyl N-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]carbamate
CID 130397597
4-chloro-3-[[(6S,8R)-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 154959468

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-(1-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide (CID 130397526) is 4-chloro-3-(1-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-(1-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-(1-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide is CN1CCC(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)CC1.
What is the InChIKey of 4-chloro-3-(1-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is HBMMBOHXOOHDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O3S/c1-25-6-4-13(5-7-25)29(27,28)17-8-11(2-3-14(17)20)19(26)24-12-9-15(21)18(23)16(22)10-12/h2-3,8-10,13H,4-7H2,1H3,(H,24,26).
What are the key properties of 4-chloro-3-(1-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-(1-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 446.88 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130397526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).