3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-(4-piperidin-1-ylsulfonylphenyl)benzamide

C27H31N3O5S2 — CID 3879264

IUPAC3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1S(=O)(=O)Nc1cccc(C)c1C
InChIInChI=1S/C27H31N3O5S2/c1-19-8-7-9-25(21(19)3)29-36(32,33)26-18-22(11-10-20(26)2)27(31)28-23-12-14-24(15-13-23)37(34,35)30-16-5-4-6-17-30/h7-15,18,29H,4-6,16-17H2,1-3H3,(H,28,31)
InChIKeyDYFLDVHWNHZFTG-UHFFFAOYSA-N
MW541.70 g/mol
LogP4.84
Rot. Bonds7

About 3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-(4-piperidin-1-ylsulfonylphenyl)benzamide

3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-(4-piperidin-1-ylsulfonylphenyl)benzamide (PubChem CID 3879264) has the molecular formula C27H31N3O5S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-(4-piperidin-1-ylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
PubChem CID3879264
Molecular FormulaC27H31N3O5S2
Molecular Weight541.70 g/mol
Exact Mass541.17
IUPAC Name3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1S(=O)(=O)Nc1cccc(C)c1C
InChIInChI=1S/C27H31N3O5S2/c1-19-8-7-9-25(21(19)3)29-36(32,33)26-18-22(11-10-20(26)2)27(31)28-23-12-14-24(15-13-23)37(34,35)30-16-5-4-6-17-30/h7-15,18,29H,4-6,16-17H2,1-3H3,(H,28,31)
InChIKeyDYFLDVHWNHZFTG-UHFFFAOYSA-N
XLogP4.84
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 3982967
N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 3692029
3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide
CID 5131811
2-(2,3-dimethylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 9080738
N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]-4-methyl-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 126412405
4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide
CID 2600312
3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 3474646
4-chloro-N-(2,3-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2599735
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chloro-3-[(3,5-dimethylphenyl)sulfamoyl]benzamide
CID 4001092
N-(4-acetylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 3319153
4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]benzamide
CID 126414644
4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 99942017

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-(4-piperidin-1-ylsulfonylphenyl)benzamide?
The IUPAC name of 3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-(4-piperidin-1-ylsulfonylphenyl)benzamide (CID 3879264) is 3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-(4-piperidin-1-ylsulfonylphenyl)benzamide.
What is the SMILES notation for 3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-(4-piperidin-1-ylsulfonylphenyl)benzamide?
The canonical SMILES for 3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-(4-piperidin-1-ylsulfonylphenyl)benzamide is Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1S(=O)(=O)Nc1cccc(C)c1C.
What is the InChIKey of 3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-(4-piperidin-1-ylsulfonylphenyl)benzamide?
The InChIKey is DYFLDVHWNHZFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S2/c1-19-8-7-9-25(21(19)3)29-36(32,33)26-18-22(11-10-20(26)2)27(31)28-23-12-14-24(15-13-23)37(34,35)30-16-5-4-6-17-30/h7-15,18,29H,4-6,16-17H2,1-3H3,(H,28,31).
What are the key properties of 3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-(4-piperidin-1-ylsulfonylphenyl)benzamide?
3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-(4-piperidin-1-ylsulfonylphenyl)benzamide has a molecular weight of 541.70 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-(4-piperidin-1-ylsulfonylphenyl)benzamide is sourced from PubChem (CID 3879264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).