3,4-dimethoxybenzenesulfonyl chloride;3,4-dimethoxy-N-(4-phenylphenyl)benzenesulfonamide;4-phenylaniline

C40H39ClN2O8S2 — CID 160749115

IUPAC3,4-dimethoxybenzenesulfonyl chloride;3,4-dimethoxy-N-(4-phenylphenyl)benzenesulfonamide;4-phenylaniline
SMILESCOc1ccc(S(=O)(=O)Cl)cc1OC.COc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)cc1OC.Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H19NO4S.C12H11N.C8H9ClO4S/c1-24-19-13-12-18(14-20(19)25-2)26(22,23)21-17-10-8-16(9-11-17)15-6-4-3-5-7-15;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-12-7-4-3-6(14(9,10)11)5-8(7)13-2/h3-14,21H,1-2H3;1-9H,13H2;3-5H,1-2H3
InChIKeyRWOSDOQTNBVURZ-UHFFFAOYSA-N
MW775.35 g/mol
LogP8.74
Rot. Bonds10

About 3,4-dimethoxybenzenesulfonyl chloride;3,4-dimethoxy-N-(4-phenylphenyl)benzenesulfonamide;4-phenylaniline

3,4-dimethoxybenzenesulfonyl chloride;3,4-dimethoxy-N-(4-phenylphenyl)benzenesulfonamide;4-phenylaniline (PubChem CID 160749115) has the molecular formula C40H39ClN2O8S2 and a molecular weight of 775.35 g/mol. Its IUPAC name is 3,4-dimethoxybenzenesulfonyl chloride;3,4-dimethoxy-N-(4-phenylphenyl)benzenesulfonamide;4-phenylaniline.

Molecular Properties

Compound Name3,4-dimethoxybenzenesulfonyl chloride;3,4-dimethoxy-N-(4-phenylphenyl)benzenesulfonamide;4-phenylaniline
PubChem CID160749115
Molecular FormulaC40H39ClN2O8S2
Molecular Weight775.35 g/mol
Exact Mass774.18
IUPAC Name3,4-dimethoxybenzenesulfonyl chloride;3,4-dimethoxy-N-(4-phenylphenyl)benzenesulfonamide;4-phenylaniline
SMILESCOc1ccc(S(=O)(=O)Cl)cc1OC.COc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)cc1OC.Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H19NO4S.C12H11N.C8H9ClO4S/c1-24-19-13-12-18(14-20(19)25-2)26(22,23)21-17-10-8-16(9-11-17)15-6-4-3-5-7-15;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-12-7-4-3-6(14(9,10)11)5-8(7)13-2/h3-14,21H,1-2H3;1-9H,13H2;3-5H,1-2H3
InChIKeyRWOSDOQTNBVURZ-UHFFFAOYSA-N
XLogP8.74
TPSA143.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.35
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminophenyl)-3,4-dimethoxybenzenesulfonamide
CID 17217527
3,4-dimethoxybenzenesulfonyl chloride;3,4-dimethoxy-N-(3-phenyl-1,2-oxazol-5-yl)benzenesulfonamide;3-phenyl-1,2-oxazol-5-amine
CID 160510770
3,4-dimethoxy-N-(6-phenyl-3-pyridinyl)benzenesulfonamide
CID 110406353
3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide
CID 112986058
3,4-dimethoxy-N-(5-phenyl-2-pyridinyl)benzenesulfonamide
CID 24995120
3,4-dimethoxy-N-[4-(2-nitrophenyl)phenyl]benzenesulfonamide
CID 22203747
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 2290578
N-(3,5-dimethylphenyl)-3,4-dimethoxybenzenesulfonamide
CID 4828069
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 3801791
3,4-dimethoxy-N-[4-(2-methylanilino)phenyl]benzenesulfonamide
CID 112985917
3,4-dimethoxy-N-[4-(prop-2-enylamino)phenyl]benzenesulfonamide
CID 112980172
3-methoxy-4-phenylbenzenesulfonyl chloride
CID 115059705

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxybenzenesulfonyl chloride;3,4-dimethoxy-N-(4-phenylphenyl)benzenesulfonamide;4-phenylaniline?
The IUPAC name of 3,4-dimethoxybenzenesulfonyl chloride;3,4-dimethoxy-N-(4-phenylphenyl)benzenesulfonamide;4-phenylaniline (CID 160749115) is 3,4-dimethoxybenzenesulfonyl chloride;3,4-dimethoxy-N-(4-phenylphenyl)benzenesulfonamide;4-phenylaniline.
What is the SMILES notation for 3,4-dimethoxybenzenesulfonyl chloride;3,4-dimethoxy-N-(4-phenylphenyl)benzenesulfonamide;4-phenylaniline?
The canonical SMILES for 3,4-dimethoxybenzenesulfonyl chloride;3,4-dimethoxy-N-(4-phenylphenyl)benzenesulfonamide;4-phenylaniline is COc1ccc(S(=O)(=O)Cl)cc1OC.COc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)cc1OC.Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3,4-dimethoxybenzenesulfonyl chloride;3,4-dimethoxy-N-(4-phenylphenyl)benzenesulfonamide;4-phenylaniline?
The InChIKey is RWOSDOQTNBVURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S.C12H11N.C8H9ClO4S/c1-24-19-13-12-18(14-20(19)25-2)26(22,23)21-17-10-8-16(9-11-17)15-6-4-3-5-7-15;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-12-7-4-3-6(14(9,10)11)5-8(7)13-2/h3-14,21H,1-2H3;1-9H,13H2;3-5H,1-2H3.
What are the key properties of 3,4-dimethoxybenzenesulfonyl chloride;3,4-dimethoxy-N-(4-phenylphenyl)benzenesulfonamide;4-phenylaniline?
3,4-dimethoxybenzenesulfonyl chloride;3,4-dimethoxy-N-(4-phenylphenyl)benzenesulfonamide;4-phenylaniline has a molecular weight of 775.35 g/mol, XLogP of 8.74, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxybenzenesulfonyl chloride;3,4-dimethoxy-N-(4-phenylphenyl)benzenesulfonamide;4-phenylaniline is sourced from PubChem (CID 160749115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).