N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide

C21H22N2O4S — CID 35397354

IUPACN-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide
SMILESO=c1oc2ccccc2c(NC2CCCCC2)c1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22N2O4S/c24-21-20(23-28(25,26)16-11-5-2-6-12-16)19(22-15-9-3-1-4-10-15)17-13-7-8-14-18(17)27-21/h2,5-8,11-15,22-23H,1,3-4,9-10H2
InChIKeyCWLBDBULELCWDG-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.34
Rot. Bonds5

About N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide

N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide (PubChem CID 35397354) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide
PubChem CID35397354
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC NameN-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide
SMILESO=c1oc2ccccc2c(NC2CCCCC2)c1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22N2O4S/c24-21-20(23-28(25,26)16-11-5-2-6-12-16)19(22-15-9-3-1-4-10-15)17-13-7-8-14-18(17)27-21/h2,5-8,11-15,22-23H,1,3-4,9-10H2
InChIKeyCWLBDBULELCWDG-UHFFFAOYSA-N
XLogP4.34
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-4-benzylaminocoumarin
CID 42999
2-oxo-N-[(4-sulfamoylphenyl)methyl]-2H-chromene-3-carboxamide
CID 4572067
4-[(1-cinnamyl-4-piperidinyl)amino]-2H-chromen-2-one
CID 11837128
N-[4-(Cyclohexylamino)-2-oxo-2H-chromen-3-YL]-2,5-dimethoxybenzene-1-sulfonamide
CID 20959260
Coumarin, 3-amino-4-cyclohexylamino-
CID 50494
4-Cyclohexyl-N-[4-(ethylamino)-2-oxo-2H-chromen-3-YL]benzene-1-sulfonamide
CID 6625159
4-Cyclohexyl-N-[4-(methylamino)-2-oxo-2H-chromen-3-YL]benzene-1-sulfonamide
CID 8083541
3-Chloro-N-[4-(ethylamino)-2-oxo-2H-chromen-3-YL]-4-methoxybenzene-1-sulfonamide
CID 8083617
3,4-Dimethyl-N-[2-oxo-4-(propylamino)-2H-chromen-3-YL]benzene-1-sulfonamide
CID 8112670
N-[4-(Ethylamino)-2-oxo-2H-chromen-3-YL]-4-nitrobenzene-1-sulfonamide
CID 20108704
4-Cyclohexyl-N-[2-oxo-4-(propylamino)-2H-chromen-3-YL]benzene-1-sulfonamide
CID 20108738
N-(4-{[2-Oxo-4-(propylamino)-2H-chromen-3-YL]sulfamoyl}phenyl)propanamide
CID 20950144

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide?
The IUPAC name of N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide (CID 35397354) is N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide?
The canonical SMILES for N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide is O=c1oc2ccccc2c(NC2CCCCC2)c1NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide?
The InChIKey is CWLBDBULELCWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c24-21-20(23-28(25,26)16-11-5-2-6-12-16)19(22-15-9-3-1-4-10-15)17-13-7-8-14-18(17)27-21/h2,5-8,11-15,22-23H,1,3-4,9-10H2.
What are the key properties of N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide?
N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide has a molecular weight of 398.48 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide is sourced from PubChem (CID 35397354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).