4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-fluorophenyl)methyl]benzamide

C21H25FN2O3S — CID 7925561

IUPAC4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-fluorophenyl)methyl]benzamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCc3ccc(F)cc3)cc2)C1
InChIInChI=1S/C21H25FN2O3S/c1-15-11-16(2)14-24(13-15)28(26,27)20-9-5-18(6-10-20)21(25)23-12-17-3-7-19(22)8-4-17/h3-10,15-16H,11-14H2,1-2H3,(H,23,25)/t15-,16+
InChIKeyIEEOVMJOQCJCLB-IYBDPMFKSA-N
MW404.51 g/mol
LogP3.42
Rot. Bonds5

About 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-fluorophenyl)methyl]benzamide

4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 7925561) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID7925561
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-fluorophenyl)methyl]benzamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCc3ccc(F)cc3)cc2)C1
InChIInChI=1S/C21H25FN2O3S/c1-15-11-16(2)14-24(13-15)28(26,27)20-9-5-18(6-10-20)21(25)23-12-17-3-7-19(22)8-4-17/h3-10,15-16H,11-14H2,1-2H3,(H,23,25)/t15-,16+
InChIKeyIEEOVMJOQCJCLB-IYBDPMFKSA-N
XLogP3.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(4-fluorophenyl)benzamide
CID 2634767
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide
CID 4113027
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
N-butyl-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 9414256
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide
CID 8781280
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide
CID 4575962
N-(3-aminobutyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 119499240
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-fluoro-2-methylphenyl)benzamide
CID 7961547
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-fluoro-2-methylphenyl)benzamide
CID 7961549
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-fluoro-2-methylphenyl)benzamide
CID 7961551

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-fluorophenyl)methyl]benzamide (CID 7925561) is 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-fluorophenyl)methyl]benzamide is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCc3ccc(F)cc3)cc2)C1.
What is the InChIKey of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is IEEOVMJOQCJCLB-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c1-15-11-16(2)14-24(13-15)28(26,27)20-9-5-18(6-10-20)21(25)23-12-17-3-7-19(22)8-4-17/h3-10,15-16H,11-14H2,1-2H3,(H,23,25)/t15-,16+.
What are the key properties of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-fluorophenyl)methyl]benzamide?
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 404.51 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 7925561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).