4-methyl-N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide

C25H21NO4S — CID 164628038

IUPAC4-methyl-N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide
SMILESC=CCc1c(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)oc(=O)c2ccccc12
InChIInChI=1S/C25H21NO4S/c1-3-6-22-21-7-4-5-8-23(21)25(27)30-24(22)18-11-13-19(14-12-18)26-31(28,29)20-15-9-17(2)10-16-20/h3-5,7-16,26H,1,6H2,2H3
InChIKeyBTNUTHCBFOXROM-UHFFFAOYSA-N
MW431.51 g/mol
LogP5.30
Rot. Bonds6

About 4-methyl-N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide

4-methyl-N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide (PubChem CID 164628038) has the molecular formula C25H21NO4S and a molecular weight of 431.51 g/mol. Its IUPAC name is 4-methyl-N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide
PubChem CID164628038
Molecular FormulaC25H21NO4S
Molecular Weight431.51 g/mol
Exact Mass431.12
IUPAC Name4-methyl-N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide
SMILESC=CCc1c(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)oc(=O)c2ccccc12
InChIInChI=1S/C25H21NO4S/c1-3-6-22-21-7-4-5-8-23(21)25(27)30-24(22)18-11-13-19(14-12-18)26-31(28,29)20-15-9-17(2)10-16-20/h3-5,7-16,26H,1,6H2,2H3
InChIKeyBTNUTHCBFOXROM-UHFFFAOYSA-N
XLogP5.30
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sulfonamide-Substituted Cyclooctylpyranone deriv. 35m
CID 54688952
3-(4-Aminophenyl)isocoumarin
CID 24896921
4-(Toluene-4-sulfonylamino)-benzoic acid methyl ester
CID 792726
4-(3,4-Dimethylbenzenesulfonamido)benzoic acid
CID 2405940
4-tert-butyl-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)benzenesulfonamide
CID 2227042
6-(4-Amino-phenyl)-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyran-2-one
CID 11384526
N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzenesulfonamide
CID 44788406
N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide
CID 164611344
Methyl 2-Methyl-3-(4-methylphenylsulfonamido)benzoate
CID 956298
[2-[4-(Benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] benzoate
CID 2310500
4-{[(9,10-Dioxo-9,10-dihydro-2-anthracenyl)sulfonyl]amino}benzoic acid
CID 7113151
4-((4'-Methoxy-[1,1'-biphenyl])-4-sulfonamido)benzoic acid
CID 44669168

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide (CID 164628038) is 4-methyl-N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide is C=CCc1c(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)oc(=O)c2ccccc12.
What is the InChIKey of 4-methyl-N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide?
The InChIKey is BTNUTHCBFOXROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4S/c1-3-6-22-21-7-4-5-8-23(21)25(27)30-24(22)18-11-13-19(14-12-18)26-31(28,29)20-15-9-17(2)10-16-20/h3-5,7-16,26H,1,6H2,2H3.
What are the key properties of 4-methyl-N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide?
4-methyl-N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide has a molecular weight of 431.51 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 164628038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).