4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide

C24H31N3O4S — CID 26667345

IUPAC4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2)cc1
InChIInChI=1S/C24H31N3O4S/c1-17-5-9-21(10-6-17)25-23(28)16-26(4)24(29)20-7-11-22(12-8-20)32(30,31)27-14-18(2)13-19(3)15-27/h5-12,18-19H,13-16H2,1-4H3,(H,25,28)/t18-,19+
InChIKeyZFYWUMLJDHWDHN-KDURUIRLSA-N
MW457.60 g/mol
LogP3.37
Rot. Bonds6

About 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide

4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide (PubChem CID 26667345) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
PubChem CID26667345
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2)cc1
InChIInChI=1S/C24H31N3O4S/c1-17-5-9-21(10-6-17)25-23(28)16-26(4)24(29)20-7-11-22(12-8-20)32(30,31)27-14-18(2)13-19(3)15-27/h5-12,18-19H,13-16H2,1-4H3,(H,25,28)/t18-,19+
InChIKeyZFYWUMLJDHWDHN-KDURUIRLSA-N
XLogP3.37
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide with MolForge

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Related Compounds

3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
N-(3-amino-2,2-dimethylpropyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methylbenzamide;hydrochloride
CID 119656646
[2-(dimethylamino)-2-oxoethyl]-[2-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylanilino]-2-oxoethyl]-methylazanium
CID 8695187
N-[4-(2-amino-2-oxoethyl)phenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 55614368
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-4-phenylbenzamide
CID 9494059
4-tert-butyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
CID 40728961
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylbenzamide
CID 86945904
2-cyclopentyloxy-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 51958223
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
N-[2-(tert-butylamino)-2-oxoethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide
CID 9193663

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide?
The IUPAC name of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide (CID 26667345) is 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide.
What is the SMILES notation for 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide?
The canonical SMILES for 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide is Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2)cc1.
What is the InChIKey of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide?
The InChIKey is ZFYWUMLJDHWDHN-KDURUIRLSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-17-5-9-21(10-6-17)25-23(28)16-26(4)24(29)20-7-11-22(12-8-20)32(30,31)27-14-18(2)13-19(3)15-27/h5-12,18-19H,13-16H2,1-4H3,(H,25,28)/t18-,19+.
What are the key properties of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide?
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide has a molecular weight of 457.60 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide is sourced from PubChem (CID 26667345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).