4-methyl-N-[(3-oxobenzo[f]chromen-1-yl)methyl]benzenesulfonamide

C21H17NO4S — CID 10068277

IUPAC4-methyl-N-[(3-oxobenzo[f]chromen-1-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2cc(=O)oc3ccc4ccccc4c23)cc1
InChIInChI=1S/C21H17NO4S/c1-14-6-9-17(10-7-14)27(24,25)22-13-16-12-20(23)26-19-11-8-15-4-2-3-5-18(15)21(16)19/h2-12,22H,13H2,1H3
InChIKeyKUGQCCPOHQGGHN-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.73
Rot. Bonds4

About 4-methyl-N-[(3-oxobenzo[f]chromen-1-yl)methyl]benzenesulfonamide

4-methyl-N-[(3-oxobenzo[f]chromen-1-yl)methyl]benzenesulfonamide (PubChem CID 10068277) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-methyl-N-[(3-oxobenzo[f]chromen-1-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(3-oxobenzo[f]chromen-1-yl)methyl]benzenesulfonamide
PubChem CID10068277
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name4-methyl-N-[(3-oxobenzo[f]chromen-1-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2cc(=O)oc3ccc4ccccc4c23)cc1
InChIInChI=1S/C21H17NO4S/c1-14-6-9-17(10-7-14)27(24,25)22-13-16-12-20(23)26-19-11-8-15-4-2-3-5-18(15)21(16)19/h2-12,22H,13H2,1H3
InChIKeyKUGQCCPOHQGGHN-UHFFFAOYSA-N
XLogP3.73
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(3-oxobenzo[f]chromen-1-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602511
1-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]benzo[f]chromen-3-one
CID 9052201
(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8931831
1-[[3-(dimethylamino)propylamino]methyl]benzo[f]chromen-3-one
CID 4858068
1-[(4-hydroxyanilino)methyl]benzo[f]chromen-3-one
CID 11347662
1-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]benzo[f]chromen-3-one
CID 9265711
(3-oxobenzo[f]chromen-1-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679378
1-[[(4-fluorophenyl)methylamino]methyl]benzo[f]chromen-3-one
CID 9256557
1-[[3-(tert-butylamino)propylamino]methyl]benzo[f]chromen-3-one
CID 9262898
methyl 4-[(3-oxobenzo[f]chromen-1-yl)methylamino]butanoate
CID 9262893
1-[(2-bromo-4-methylphenoxy)methyl]benzo[f]chromen-3-one
CID 7995735

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(3-oxobenzo[f]chromen-1-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(3-oxobenzo[f]chromen-1-yl)methyl]benzenesulfonamide (CID 10068277) is 4-methyl-N-[(3-oxobenzo[f]chromen-1-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(3-oxobenzo[f]chromen-1-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(3-oxobenzo[f]chromen-1-yl)methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2cc(=O)oc3ccc4ccccc4c23)cc1.
What is the InChIKey of 4-methyl-N-[(3-oxobenzo[f]chromen-1-yl)methyl]benzenesulfonamide?
The InChIKey is KUGQCCPOHQGGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S/c1-14-6-9-17(10-7-14)27(24,25)22-13-16-12-20(23)26-19-11-8-15-4-2-3-5-18(15)21(16)19/h2-12,22H,13H2,1H3.
What are the key properties of 4-methyl-N-[(3-oxobenzo[f]chromen-1-yl)methyl]benzenesulfonamide?
4-methyl-N-[(3-oxobenzo[f]chromen-1-yl)methyl]benzenesulfonamide has a molecular weight of 379.44 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(3-oxobenzo[f]chromen-1-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 10068277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).