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

C21H21BrN2O4S — CID 20959269

IUPAC4-bromo-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide
SMILESO=c1oc2ccccc2c(NC2CCCCC2)c1NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN2O4S/c22-14-10-12-16(13-11-14)29(26,27)24-20-19(23-15-6-2-1-3-7-15)17-8-4-5-9-18(17)28-21(20)25/h4-5,8-13,15,23-24H,1-3,6-7H2
InChIKeyHWMFQCHKOKQCOF-UHFFFAOYSA-N
MW477.38 g/mol
LogP5.10
Rot. Bonds5

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

4-bromo-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide (PubChem CID 20959269) has the molecular formula C21H21BrN2O4S and a molecular weight of 477.38 g/mol. Its IUPAC name is 4-bromo-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide
PubChem CID20959269
Molecular FormulaC21H21BrN2O4S
Molecular Weight477.38 g/mol
Exact Mass476.04
IUPAC Name4-bromo-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide
SMILESO=c1oc2ccccc2c(NC2CCCCC2)c1NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN2O4S/c22-14-10-12-16(13-11-14)29(26,27)24-20-19(23-15-6-2-1-3-7-15)17-8-4-5-9-18(17)28-21(20)25/h4-5,8-13,15,23-24H,1-3,6-7H2
InChIKeyHWMFQCHKOKQCOF-UHFFFAOYSA-N
XLogP5.10
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.38
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide (CID 20959269) is 4-bromo-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide is O=c1oc2ccccc2c(NC2CCCCC2)c1NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide?
The InChIKey is HWMFQCHKOKQCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O4S/c22-14-10-12-16(13-11-14)29(26,27)24-20-19(23-15-6-2-1-3-7-15)17-8-4-5-9-18(17)28-21(20)25/h4-5,8-13,15,23-24H,1-3,6-7H2.
What are the key properties of 4-bromo-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide?
4-bromo-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide has a molecular weight of 477.38 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide is sourced from PubChem (CID 20959269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).