3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide

C21H22N2O4S — CID 112986058

IUPAC3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc(C)cc3)cc2)cc1OC
InChIInChI=1S/C21H22N2O4S/c1-15-4-6-16(7-5-15)22-17-8-10-18(11-9-17)23-28(24,25)19-12-13-20(26-2)21(14-19)27-3/h4-14,22-23H,1-3H3
InChIKeyDWVFUGKXDUKARD-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.56
Rot. Bonds7

About 3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide

3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide (PubChem CID 112986058) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide
PubChem CID112986058
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc(C)cc3)cc2)cc1OC
InChIInChI=1S/C21H22N2O4S/c1-15-4-6-16(7-5-15)22-17-8-10-18(11-9-17)23-28(24,25)19-12-13-20(26-2)21(14-19)27-3/h4-14,22-23H,1-3H3
InChIKeyDWVFUGKXDUKARD-UHFFFAOYSA-N
XLogP4.56
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297617
4-methoxy-3-methyl-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 126126840
N-(3,5-dimethylphenyl)-3,4-dimethoxybenzenesulfonamide
CID 4828069
3-bromo-4-methoxy-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 39361432
3,4-dimethoxy-N-[4-(2-methylanilino)phenyl]benzenesulfonamide
CID 112985917
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 2290578
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 3801791
2-methoxy-4-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 57119574
3,4-dimethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 2821932
3,4-dimethoxy-N-[4-(prop-2-enylamino)phenyl]benzenesulfonamide
CID 112980172
N-(5-anilino-2-pyridinyl)-3,4-dimethoxybenzenesulfonamide
CID 113031264
N-[3-(methanesulfonamido)-4-methoxyphenyl]-4-methylbenzenesulfonamide
CID 169373450

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide (CID 112986058) is 3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc(C)cc3)cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide?
The InChIKey is DWVFUGKXDUKARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-15-4-6-16(7-5-15)22-17-8-10-18(11-9-17)23-28(24,25)19-12-13-20(26-2)21(14-19)27-3/h4-14,22-23H,1-3H3.
What are the key properties of 3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide?
3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide has a molecular weight of 398.48 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide is sourced from PubChem (CID 112986058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).