N-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide

C27H37N3O3S — CID 46349313

IUPACN-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCc1ccc(C)c(NC(=O)c2ccc(N3CCC(C)CC3)c(S(=O)(=O)N3CCC(C)CC3)c2)c1
InChIInChI=1S/C27H37N3O3S/c1-19-9-13-29(14-10-19)25-8-7-23(27(31)28-24-17-21(3)5-6-22(24)4)18-26(25)34(32,33)30-15-11-20(2)12-16-30/h5-8,17-20H,9-16H2,1-4H3,(H,28,31)
InChIKeyKEWABZRXIDEXND-UHFFFAOYSA-N
MW483.68 g/mol
LogP5.21
Rot. Bonds5

About N-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide

N-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 46349313) has the molecular formula C27H37N3O3S and a molecular weight of 483.68 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID46349313
Molecular FormulaC27H37N3O3S
Molecular Weight483.68 g/mol
Exact Mass483.26
IUPAC NameN-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCc1ccc(C)c(NC(=O)c2ccc(N3CCC(C)CC3)c(S(=O)(=O)N3CCC(C)CC3)c2)c1
InChIInChI=1S/C27H37N3O3S/c1-19-9-13-29(14-10-19)25-8-7-23(27(31)28-24-17-21(3)5-6-22(24)4)18-26(25)34(32,33)30-15-11-20(2)12-16-30/h5-8,17-20H,9-16H2,1-4H3,(H,28,31)
InChIKeyKEWABZRXIDEXND-UHFFFAOYSA-N
XLogP5.21
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.68
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 46349295
N-(3-methoxypropyl)-4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 46349335
2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoic acid
CID 23795276
4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 92874908
4-[[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methyl]-N-(2,5-dimethylphenyl)benzamide
CID 53139501
4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonyl-N-(1-phenylethyl)benzamide
CID 46349317
4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonyl-N-[(1R)-1-phenylethyl]benzamide
CID 92874906
N-(4-chlorophenyl)-4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 1333013
4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzamide
CID 46349331
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(2-methylphenyl)benzamide
CID 3275797
4-fluoro-N-(3-fluoro-4-methylphenyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4089870
N-cyclopropyl-4-methyl-3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzamide
CID 47047657

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide (CID 46349313) is N-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide is Cc1ccc(C)c(NC(=O)c2ccc(N3CCC(C)CC3)c(S(=O)(=O)N3CCC(C)CC3)c2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is KEWABZRXIDEXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3S/c1-19-9-13-29(14-10-19)25-8-7-23(27(31)28-24-17-21(3)5-6-22(24)4)18-26(25)34(32,33)30-15-11-20(2)12-16-30/h5-8,17-20H,9-16H2,1-4H3,(H,28,31).
What are the key properties of N-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide?
N-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 483.68 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 46349313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).