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

C21H26N2O3S2 — CID 8761875

IUPAC4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylsulfanylphenyl)benzamide
SMILESCSc1cccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)c1
InChIInChI=1S/C21H26N2O3S2/c1-15-11-16(2)14-23(13-15)28(25,26)20-9-7-17(8-10-20)21(24)22-18-5-4-6-19(12-18)27-3/h4-10,12,15-16H,11,13-14H2,1-3H3,(H,22,24)/t15-,16-/m1/s1
InChIKeyMMUWMTBKALFJJO-HZPDHXFCSA-N
MW418.58 g/mol
LogP4.33
Rot. Bonds5

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

4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylsulfanylphenyl)benzamide (PubChem CID 8761875) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylsulfanylphenyl)benzamide.

Molecular Properties

Compound Name4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylsulfanylphenyl)benzamide
PubChem CID8761875
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Name4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylsulfanylphenyl)benzamide
SMILESCSc1cccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)c1
InChIInChI=1S/C21H26N2O3S2/c1-15-11-16(2)14-23(13-15)28(25,26)20-9-7-17(8-10-20)21(24)22-18-5-4-6-19(12-18)27-3/h4-10,12,15-16H,11,13-14H2,1-3H3,(H,22,24)/t15-,16-/m1/s1
InChIKeyMMUWMTBKALFJJO-HZPDHXFCSA-N
XLogP4.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-methylsulfanylphenyl)benzamide
CID 7900282
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylphenyl)benzamide
CID 8713920
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylphenyl)benzamide
CID 8713922
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-(hydroxymethyl)phenyl]benzamide
CID 9300374
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
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[3-(5-methyltetrazol-1-yl)phenyl]benzamide
CID 55677091
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]benzamide
CID 55610264
N-(1,3-benzodioxol-5-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 2634707
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)benzamide
CID 41209438
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylsulfanylphenyl)benzamide?
The IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylsulfanylphenyl)benzamide (CID 8761875) is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylsulfanylphenyl)benzamide.
What is the SMILES notation for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylsulfanylphenyl)benzamide?
The canonical SMILES for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylsulfanylphenyl)benzamide is CSc1cccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)c1.
What is the InChIKey of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylsulfanylphenyl)benzamide?
The InChIKey is MMUWMTBKALFJJO-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-15-11-16(2)14-23(13-15)28(25,26)20-9-7-17(8-10-20)21(24)22-18-5-4-6-19(12-18)27-3/h4-10,12,15-16H,11,13-14H2,1-3H3,(H,22,24)/t15-,16-/m1/s1.
What are the key properties of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylsulfanylphenyl)benzamide?
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylsulfanylphenyl)benzamide has a molecular weight of 418.58 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylsulfanylphenyl)benzamide is sourced from PubChem (CID 8761875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).