2-(3-chlorophenyl)sulfanyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-methylphenyl)methyl]benzamide

C28H31ClN2O3S2 — CID 4575963

IUPAC2-(3-chlorophenyl)sulfanyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2Sc2cccc(Cl)c2)cc1
InChIInChI=1S/C28H31ClN2O3S2/c1-19-7-9-22(10-8-19)16-30-28(32)26-15-25(36(33,34)31-17-20(2)13-21(3)18-31)11-12-27(26)35-24-6-4-5-23(29)14-24/h4-12,14-15,20-21H,13,16-18H2,1-3H3,(H,30,32)
InChIKeyVWDDNCQAGQGREA-UHFFFAOYSA-N
MW543.15 g/mol
LogP6.40
Rot. Bonds7

About 2-(3-chlorophenyl)sulfanyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-methylphenyl)methyl]benzamide

2-(3-chlorophenyl)sulfanyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 4575963) has the molecular formula C28H31ClN2O3S2 and a molecular weight of 543.15 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfanyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfanyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-methylphenyl)methyl]benzamide
PubChem CID4575963
Molecular FormulaC28H31ClN2O3S2
Molecular Weight543.15 g/mol
Exact Mass542.15
IUPAC Name2-(3-chlorophenyl)sulfanyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2Sc2cccc(Cl)c2)cc1
InChIInChI=1S/C28H31ClN2O3S2/c1-19-7-9-22(10-8-19)16-30-28(32)26-15-25(36(33,34)31-17-20(2)13-21(3)18-31)11-12-27(26)35-24-6-4-5-23(29)14-24/h4-12,14-15,20-21H,13,16-18H2,1-3H3,(H,30,32)
InChIKeyVWDDNCQAGQGREA-UHFFFAOYSA-N
XLogP6.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.15
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide
CID 4575962
2-chloro-N-[(4-methylphenyl)methyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28591343
2-(4-bromophenyl)sulfanyl-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-heptylbenzamide
CID 98362955
N-(2,2-dimethoxyethyl)-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-(4-fluorophenyl)sulfanylbenzamide
CID 92695074
1-(3-chlorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 18074509
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-fluorophenyl)methyl]benzamide
CID 7925561
2-methoxy-N-[(4-methylphenyl)methyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28591213
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
2-(4-bromophenyl)sulfanyl-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 92907011
N-[(3-chlorophenyl)methyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 7959306
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide
CID 8781280
N-[(4-chlorophenyl)methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43920971

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfanyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 2-(3-chlorophenyl)sulfanyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-methylphenyl)methyl]benzamide (CID 4575963) is 2-(3-chlorophenyl)sulfanyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 2-(3-chlorophenyl)sulfanyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 2-(3-chlorophenyl)sulfanyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2Sc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-(3-chlorophenyl)sulfanyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is VWDDNCQAGQGREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O3S2/c1-19-7-9-22(10-8-19)16-30-28(32)26-15-25(36(33,34)31-17-20(2)13-21(3)18-31)11-12-27(26)35-24-6-4-5-23(29)14-24/h4-12,14-15,20-21H,13,16-18H2,1-3H3,(H,30,32).
What are the key properties of 2-(3-chlorophenyl)sulfanyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-methylphenyl)methyl]benzamide?
2-(3-chlorophenyl)sulfanyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 543.15 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfanyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 4575963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).