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

C28H31FN2O3S2 — CID 4575962

IUPAC5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2Sc2ccc(F)cc2)cc1
InChIInChI=1S/C28H31FN2O3S2/c1-19-4-6-22(7-5-19)16-30-28(32)26-15-25(36(33,34)31-17-20(2)14-21(3)18-31)12-13-27(26)35-24-10-8-23(29)9-11-24/h4-13,15,20-21H,14,16-18H2,1-3H3,(H,30,32)
InChIKeyBYEHOPLAEFVLFS-UHFFFAOYSA-N
MW526.70 g/mol
LogP5.88
Rot. Bonds7

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

5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 4575962) has the molecular formula C28H31FN2O3S2 and a molecular weight of 526.70 g/mol. Its IUPAC name is 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide
PubChem CID4575962
Molecular FormulaC28H31FN2O3S2
Molecular Weight526.70 g/mol
Exact Mass526.18
IUPAC Name5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2Sc2ccc(F)cc2)cc1
InChIInChI=1S/C28H31FN2O3S2/c1-19-4-6-22(7-5-19)16-30-28(32)26-15-25(36(33,34)31-17-20(2)14-21(3)18-31)12-13-27(26)35-24-10-8-23(29)9-11-24/h4-13,15,20-21H,14,16-18H2,1-3H3,(H,30,32)
InChIKeyBYEHOPLAEFVLFS-UHFFFAOYSA-N
XLogP5.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.70
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenyl)sulfanyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-methylphenyl)methyl]benzamide
CID 4575963
N-(2,2-dimethoxyethyl)-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-(4-fluorophenyl)sulfanylbenzamide
CID 92695074
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-fluorophenyl)methyl]benzamide
CID 7925561
2-(4-bromophenyl)sulfanyl-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-heptylbenzamide
CID 98362955
2-(4-bromophenyl)sulfanyl-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 92907011
2-chloro-N-[(4-methylphenyl)methyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28591343
2-methoxy-N-[(4-methylphenyl)methyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28591213
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)sulfanyl-5-morpholin-4-ylsulfonylbenzamide
CID 6617043
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-fluorophenyl)methyl]benzamide
CID 4810896
N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-4-fluorobenzohydrazide
CID 18271490
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide (CID 4575962) is 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2Sc2ccc(F)cc2)cc1.
What is the InChIKey of 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is BYEHOPLAEFVLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O3S2/c1-19-4-6-22(7-5-19)16-30-28(32)26-15-25(36(33,34)31-17-20(2)14-21(3)18-31)12-13-27(26)35-24-10-8-23(29)9-11-24/h4-13,15,20-21H,14,16-18H2,1-3H3,(H,30,32).
What are the key properties of 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide?
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 526.70 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 4575962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).