4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-fluoro-2-methylphenyl)benzamide

C21H25FN2O3S — CID 7961547

IUPAC4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-fluoro-2-methylphenyl)benzamide
SMILESCc1ccc(F)cc1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C21H25FN2O3S/c1-14-10-15(2)13-24(12-14)28(26,27)19-8-5-17(6-9-19)21(25)23-20-11-18(22)7-4-16(20)3/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,23,25)/t14-,15+
InChIKeyNTVQQXHLNIPZLO-GASCZTMLSA-N
MW404.51 g/mol
LogP4.05
Rot. Bonds4

About 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-fluoro-2-methylphenyl)benzamide

4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-fluoro-2-methylphenyl)benzamide (PubChem CID 7961547) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-fluoro-2-methylphenyl)benzamide.

Molecular Properties

Compound Name4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-fluoro-2-methylphenyl)benzamide
PubChem CID7961547
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-fluoro-2-methylphenyl)benzamide
SMILESCc1ccc(F)cc1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C21H25FN2O3S/c1-14-10-15(2)13-24(12-14)28(26,27)19-8-5-17(6-9-19)21(25)23-20-11-18(22)7-4-16(20)3/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,23,25)/t14-,15+
InChIKeyNTVQQXHLNIPZLO-GASCZTMLSA-N
XLogP4.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(5-fluoro-2-methylphenyl)-4-methoxybenzamide
CID 46520248
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
N-(2,4-dimethylphenyl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 7788396
N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-4-fluorobenzohydrazide
CID 18271490
N-(4-fluoro-2-methylphenyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 26239772
N-(2-chloro-4-methylphenyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 18225328
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-4-methylphenyl]benzamide
CID 99678549
N-(2,4-difluorophenyl)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 2326591
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[4-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
CID 124837249

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-fluoro-2-methylphenyl)benzamide?
The IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-fluoro-2-methylphenyl)benzamide (CID 7961547) is 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-fluoro-2-methylphenyl)benzamide.
What is the SMILES notation for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-fluoro-2-methylphenyl)benzamide?
The canonical SMILES for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-fluoro-2-methylphenyl)benzamide is Cc1ccc(F)cc1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)cc1.
What is the InChIKey of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-fluoro-2-methylphenyl)benzamide?
The InChIKey is NTVQQXHLNIPZLO-GASCZTMLSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c1-14-10-15(2)13-24(12-14)28(26,27)19-8-5-17(6-9-19)21(25)23-20-11-18(22)7-4-16(20)3/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,23,25)/t14-,15+.
What are the key properties of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-fluoro-2-methylphenyl)benzamide?
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-fluoro-2-methylphenyl)benzamide has a molecular weight of 404.51 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-fluoro-2-methylphenyl)benzamide is sourced from PubChem (CID 7961547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).