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

C19H26N2O4S — CID 112985152

IUPAC3,4-dimethoxy-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(NCCC(C)C)cc2)cc1OC
InChIInChI=1S/C19H26N2O4S/c1-14(2)11-12-20-15-5-7-16(8-6-15)21-26(22,23)17-9-10-18(24-3)19(13-17)25-4/h5-10,13-14,20-21H,11-12H2,1-4H3
InChIKeyMWYCEKKQBAUYCQ-UHFFFAOYSA-N
MW378.49 g/mol
LogP3.96
Rot. Bonds9

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

3,4-dimethoxy-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide (PubChem CID 112985152) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide
PubChem CID112985152
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name3,4-dimethoxy-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(NCCC(C)C)cc2)cc1OC
InChIInChI=1S/C19H26N2O4S/c1-14(2)11-12-20-15-5-7-16(8-6-15)21-26(22,23)17-9-10-18(24-3)19(13-17)25-4/h5-10,13-14,20-21H,11-12H2,1-4H3
InChIKeyMWYCEKKQBAUYCQ-UHFFFAOYSA-N
XLogP3.96
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethoxy-N-[4-(3-methoxypropylamino)phenyl]benzenesulfonamide
CID 112981118
N-[4-[3-(dimethylamino)propylamino]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 112981589
2,5-dimethoxy-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide
CID 112985154
3,4-dimethoxy-N-[4-(prop-2-enylamino)phenyl]benzenesulfonamide
CID 112980172
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 2290578
N-[4-(3-methylbutylamino)phenyl]-4-propan-2-yloxybenzenesulfonamide
CID 112985174
4-chloro-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide
CID 112985139
4-ethyl-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide
CID 112985145
4-methoxy-N-[4-(2-methoxyethylamino)phenyl]-3-methylbenzenesulfonamide
CID 112980985
3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide
CID 112986058
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 3801791
N-(3,5-dimethylphenyl)-3,4-dimethoxybenzenesulfonamide
CID 4828069

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide (CID 112985152) is 3,4-dimethoxy-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(NCCC(C)C)cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide?
The InChIKey is MWYCEKKQBAUYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-14(2)11-12-20-15-5-7-16(8-6-15)21-26(22,23)17-9-10-18(24-3)19(13-17)25-4/h5-10,13-14,20-21H,11-12H2,1-4H3.
What are the key properties of 3,4-dimethoxy-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide?
3,4-dimethoxy-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide has a molecular weight of 378.49 g/mol, XLogP of 3.96, 9 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-(3-methylbutylamino)phenyl]benzenesulfonamide is sourced from PubChem (CID 112985152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).