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

C21H22N2O5S — CID 50778699

IUPACN-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-methoxybenzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)Nc2c(NC3CCCC3)c3ccccc3oc2=O)c1
InChIInChI=1S/C21H22N2O5S/c1-27-15-9-6-10-16(13-15)29(25,26)23-20-19(22-14-7-2-3-8-14)17-11-4-5-12-18(17)28-21(20)24/h4-6,9-14,22-23H,2-3,7-8H2,1H3
InChIKeyKTGAXYSJKNCWEY-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.96
Rot. Bonds6

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

N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-methoxybenzenesulfonamide (PubChem CID 50778699) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-methoxybenzenesulfonamide
PubChem CID50778699
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC NameN-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-methoxybenzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)Nc2c(NC3CCCC3)c3ccccc3oc2=O)c1
InChIInChI=1S/C21H22N2O5S/c1-27-15-9-6-10-16(13-15)29(25,26)23-20-19(22-14-7-2-3-8-14)17-11-4-5-12-18(17)28-21(20)24/h4-6,9-14,22-23H,2-3,7-8H2,1H3
InChIKeyKTGAXYSJKNCWEY-UHFFFAOYSA-N
XLogP3.96
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-methoxybenzenesulfonamide
CID 50778823
N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide
CID 35397354
N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3,4-difluorobenzenesulfonamide
CID 50778752
1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-(2,5-dimethoxyphenyl)urea
CID 22433735
1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(3,4-dimethoxyphenyl)urea
CID 35397241
1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-(2-methoxyphenyl)urea
CID 35396859
3-methoxy-N-[4-[(3-methoxyphenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide
CID 122194678
N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-2-(3-fluorophenyl)acetamide
CID 50744190
1-(3-acetylphenyl)-3-[4-(cyclohexylamino)-2-oxochromen-3-yl]urea
CID 35396881
1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(3-fluorophenyl)urea
CID 50763443
1-[(2S)-butan-2-yl]-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea
CID 98274767
N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzenesulfonamide
CID 50778708

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-methoxybenzenesulfonamide?
The IUPAC name of N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-methoxybenzenesulfonamide (CID 50778699) is N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-methoxybenzenesulfonamide is COc1cccc(S(=O)(=O)Nc2c(NC3CCCC3)c3ccccc3oc2=O)c1.
What is the InChIKey of N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-methoxybenzenesulfonamide?
The InChIKey is KTGAXYSJKNCWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-27-15-9-6-10-16(13-15)29(25,26)23-20-19(22-14-7-2-3-8-14)17-11-4-5-12-18(17)28-21(20)24/h4-6,9-14,22-23H,2-3,7-8H2,1H3.
What are the key properties of N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-methoxybenzenesulfonamide?
N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-methoxybenzenesulfonamide has a molecular weight of 414.48 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-methoxybenzenesulfonamide is sourced from PubChem (CID 50778699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).