3,4-dimethyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]benzenesulfonamide

C21H22N2O4S2 — CID 26980942

IUPAC3,4-dimethyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1C
InChIInChI=1S/C21H22N2O4S2/c1-16-12-13-20(14-17(16)2)28(24,25)22-18-8-7-11-21(15-18)29(26,27)23(3)19-9-5-4-6-10-19/h4-15,22H,1-3H3
InChIKeyVCIALZCGKOQTKD-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.93
Rot. Bonds6

About 3,4-dimethyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]benzenesulfonamide

3,4-dimethyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]benzenesulfonamide (PubChem CID 26980942) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3,4-dimethyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]benzenesulfonamide
PubChem CID26980942
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC Name3,4-dimethyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1C
InChIInChI=1S/C21H22N2O4S2/c1-16-12-13-20(14-17(16)2)28(24,25)22-18-8-7-11-21(15-18)29(26,27)23(3)19-9-5-4-6-10-19/h4-15,22H,1-3H3
InChIKeyVCIALZCGKOQTKD-UHFFFAOYSA-N
XLogP3.93
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-dimethylphenyl)sulfamoyl]-N-methyl-N-phenylbenzamide
CID 109065745
3-N,3-N-dimethyl-1-N-phenylbenzene-1,3-disulfonamide
CID 25331317
3,4-dimethyl-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 71903183
4-[benzenesulfonyl(methyl)amino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
CID 43879853
4-methyl-N-[3-[N-methyl-4-(N-methylanilino)anilino]phenyl]benzenesulfonamide
CID 54015900
N-(4-aminophenyl)-N,3,4-trimethylbenzenesulfonamide
CID 28941396
3-methyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]thiophene-2-carboxamide
CID 25436428
N-[4-(diethylsulfamoyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 2696950
N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide
CID 3323652
methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate
CID 95970846
2,4-dimethyl-5-[methyl-(4-methylphenyl)sulfonylamino]-N-phenylbenzenesulfonamide
CID 2937162
2-(N-methylanilino)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 8689679

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]benzenesulfonamide (CID 26980942) is 3,4-dimethyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]benzenesulfonamide?
The InChIKey is VCIALZCGKOQTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c1-16-12-13-20(14-17(16)2)28(24,25)22-18-8-7-11-21(15-18)29(26,27)23(3)19-9-5-4-6-10-19/h4-15,22H,1-3H3.
What are the key properties of 3,4-dimethyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]benzenesulfonamide?
3,4-dimethyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]benzenesulfonamide has a molecular weight of 430.55 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 26980942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).