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

C22H23FN2O4S — CID 20959259

IUPACN-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)ccc1F
InChIInChI=1S/C22H23FN2O4S/c1-14-13-16(11-12-18(14)23)30(27,28)25-21-20(24-15-7-3-2-4-8-15)17-9-5-6-10-19(17)29-22(21)26/h5-6,9-13,15,24-25H,2-4,7-8H2,1H3
InChIKeyFJAAADCGZCPQJS-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.79
Rot. Bonds5

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

N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 20959259) has the molecular formula C22H23FN2O4S and a molecular weight of 430.50 g/mol. Its IUPAC name is N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-fluoro-3-methylbenzenesulfonamide
PubChem CID20959259
Molecular FormulaC22H23FN2O4S
Molecular Weight430.50 g/mol
Exact Mass430.14
IUPAC NameN-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)ccc1F
InChIInChI=1S/C22H23FN2O4S/c1-14-13-16(11-12-18(14)23)30(27,28)25-21-20(24-15-7-3-2-4-8-15)17-9-5-6-10-19(17)29-22(21)26/h5-6,9-13,15,24-25H,2-4,7-8H2,1H3
InChIKeyFJAAADCGZCPQJS-UHFFFAOYSA-N
XLogP4.79
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.79
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 N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-fluoro-3-methylbenzenesulfonamide (CID 20959259) is N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-fluoro-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)ccc1F.
What is the InChIKey of N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is FJAAADCGZCPQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4S/c1-14-13-16(11-12-18(14)23)30(27,28)25-21-20(24-15-7-3-2-4-8-15)17-9-5-6-10-19(17)29-22(21)26/h5-6,9-13,15,24-25H,2-4,7-8H2,1H3.
What are the key properties of N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-fluoro-3-methylbenzenesulfonamide?
N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 430.50 g/mol, XLogP of 4.79, 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]-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 20959259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).