N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-2,5-dimethoxybenzenesulfonamide

C23H26N2O6S — CID 20959260

IUPACN-[4-(cyclohexylamino)-2-oxochromen-3-yl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)c1
InChIInChI=1S/C23H26N2O6S/c1-29-16-12-13-19(30-2)20(14-16)32(27,28)25-22-21(24-15-8-4-3-5-9-15)17-10-6-7-11-18(17)31-23(22)26/h6-7,10-15,24-25H,3-5,8-9H2,1-2H3
InChIKeyAHMHRSZRXUFSRH-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.36
Rot. Bonds7

About N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-2,5-dimethoxybenzenesulfonamide

N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 20959260) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(cyclohexylamino)-2-oxochromen-3-yl]-2,5-dimethoxybenzenesulfonamide
PubChem CID20959260
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC NameN-[4-(cyclohexylamino)-2-oxochromen-3-yl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)c1
InChIInChI=1S/C23H26N2O6S/c1-29-16-12-13-19(30-2)20(14-16)32(27,28)25-22-21(24-15-8-4-3-5-9-15)17-10-6-7-11-18(17)31-23(22)26/h6-7,10-15,24-25H,3-5,8-9H2,1-2H3
InChIKeyAHMHRSZRXUFSRH-UHFFFAOYSA-N
XLogP4.36
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-2,5-dimethoxybenzenesulfonamide (CID 20959260) is N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)c1.
What is the InChIKey of N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is AHMHRSZRXUFSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-29-16-12-13-19(30-2)20(14-16)32(27,28)25-22-21(24-15-8-4-3-5-9-15)17-10-6-7-11-18(17)31-23(22)26/h6-7,10-15,24-25H,3-5,8-9H2,1-2H3.
What are the key properties of N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-2,5-dimethoxybenzenesulfonamide?
N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 458.54 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 20959260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).