N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3,4-difluorobenzenesulfonamide

C20H18F2N2O4S — CID 50778752

IUPACN-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3,4-difluorobenzenesulfonamide
SMILESO=c1oc2ccccc2c(NC2CCCC2)c1NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H18F2N2O4S/c21-15-10-9-13(11-16(15)22)29(26,27)24-19-18(23-12-5-1-2-6-12)14-7-3-4-8-17(14)28-20(19)25/h3-4,7-12,23-24H,1-2,5-6H2
InChIKeyXAQIOAWTTNZKER-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.23
Rot. Bonds5

About N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3,4-difluorobenzenesulfonamide

N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3,4-difluorobenzenesulfonamide (PubChem CID 50778752) has the molecular formula C20H18F2N2O4S and a molecular weight of 420.44 g/mol. Its IUPAC name is N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3,4-difluorobenzenesulfonamide
PubChem CID50778752
Molecular FormulaC20H18F2N2O4S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC NameN-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3,4-difluorobenzenesulfonamide
SMILESO=c1oc2ccccc2c(NC2CCCC2)c1NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H18F2N2O4S/c21-15-10-9-13(11-16(15)22)29(26,27)24-19-18(23-12-5-1-2-6-12)14-7-3-4-8-17(14)28-20(19)25/h3-4,7-12,23-24H,1-2,5-6H2
InChIKeyXAQIOAWTTNZKER-UHFFFAOYSA-N
XLogP4.23
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.23
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

N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide
CID 35397354
N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 50778781
N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-methoxybenzenesulfonamide
CID 50778699
N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-methoxybenzenesulfonamide
CID 50778823
N-cyclohexyl-3,4-difluorobenzenesulfonamide
CID 19681091
1-(3-acetylphenyl)-3-[4-(cyclohexylamino)-2-oxochromen-3-yl]urea
CID 35396881
N-[4-(ethylamino)-2-oxochromen-3-yl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 50778788
N-[4-(cyclopentylamino)phenyl]-4-fluoro-3-methylbenzenesulfonamide
CID 112980658
N-(2,6-difluorophenyl)-3,4-difluorobenzenesulfonamide
CID 8500850
1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(3,4-dimethoxyphenyl)urea
CID 35397241
1-(2-chloro-4-methylphenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea
CID 35397238
4-fluoro-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide
CID 50778740

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3,4-difluorobenzenesulfonamide (CID 50778752) is N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3,4-difluorobenzenesulfonamide is O=c1oc2ccccc2c(NC2CCCC2)c1NS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3,4-difluorobenzenesulfonamide?
The InChIKey is XAQIOAWTTNZKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O4S/c21-15-10-9-13(11-16(15)22)29(26,27)24-19-18(23-12-5-1-2-6-12)14-7-3-4-8-17(14)28-20(19)25/h3-4,7-12,23-24H,1-2,5-6H2.
What are the key properties of N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3,4-difluorobenzenesulfonamide?
N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3,4-difluorobenzenesulfonamide has a molecular weight of 420.44 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 50778752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).