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

C22H23ClN2O5S — CID 20959273

IUPAC3-chloro-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1Cl
InChIInChI=1S/C22H23ClN2O5S/c1-29-19-12-11-15(13-17(19)23)31(27,28)25-21-20(24-14-7-3-2-4-8-14)16-9-5-6-10-18(16)30-22(21)26/h5-6,9-14,24-25H,2-4,7-8H2,1H3
InChIKeyVRDNIPICCRYDID-UHFFFAOYSA-N
MW462.96 g/mol
LogP5.00
Rot. Bonds6

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

3-chloro-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-methoxybenzenesulfonamide (PubChem CID 20959273) has the molecular formula C22H23ClN2O5S and a molecular weight of 462.96 g/mol. Its IUPAC name is 3-chloro-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-methoxybenzenesulfonamide
PubChem CID20959273
Molecular FormulaC22H23ClN2O5S
Molecular Weight462.96 g/mol
Exact Mass462.10
IUPAC Name3-chloro-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1Cl
InChIInChI=1S/C22H23ClN2O5S/c1-29-19-12-11-15(13-17(19)23)31(27,28)25-21-20(24-14-7-3-2-4-8-14)16-9-5-6-10-18(16)30-22(21)26/h5-6,9-14,24-25H,2-4,7-8H2,1H3
InChIKeyVRDNIPICCRYDID-UHFFFAOYSA-N
XLogP5.00
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.96
LogP ≤ 55.00
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-oxo-2H-chromen-3-YL]-2,5-dimethoxybenzene-1-sulfonamide
CID 20959260
4-Cyclohexyl-N-[4-(ethylamino)-2-oxo-2H-chromen-3-YL]benzene-1-sulfonamide
CID 6625159
3-Chloro-N-[4-(ethylamino)-2-oxo-2H-chromen-3-YL]-4-methoxybenzene-1-sulfonamide
CID 8083617
4-Cyclohexyl-N-[2-oxo-4-(propylamino)-2H-chromen-3-YL]benzene-1-sulfonamide
CID 20108738
N-[4-(Cyclohexylamino)-2-oxo-2H-chromen-3-YL]-4-fluoro-3-methylbenzene-1-sulfonamide
CID 20959259
4-Chloro-N-[4-(cyclohexylamino)-2-oxo-2H-chromen-3-YL]benzene-1-sulfonamide
CID 20959262
4-Methoxy-N-[4-(methylamino)-2-oxo-2H-chromen-3-YL]benzene-1-sulfonamide
CID 22432139
N-[4-(Cyclohexylamino)-2-oxo-2H-chromen-3-YL]-4-methylbenzene-1-sulfonamide
CID 24792888
N-[4-(Cyclohexylamino)-2-oxo-2H-chromen-3-YL]-4-ethylbenzene-1-sulfonamide
CID 24793708
N-[4-(Ethylamino)-2-oxo-2H-chromen-3-YL]-4-methoxybenzene-1-sulfonamide
CID 8083552
3-Chloro-4-fluoro-N-[4-(methylamino)-2-oxo-2H-chromen-3-YL]benzene-1-sulfonamide
CID 8083583
3-Chloro-4-methoxy-N-[4-(methylamino)-2-oxo-2H-chromen-3-YL]benzene-1-sulfonamide
CID 8083616

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-methoxybenzenesulfonamide (CID 20959273) is 3-chloro-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1Cl.
What is the InChIKey of 3-chloro-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-methoxybenzenesulfonamide?
The InChIKey is VRDNIPICCRYDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5S/c1-29-19-12-11-15(13-17(19)23)31(27,28)25-21-20(24-14-7-3-2-4-8-14)16-9-5-6-10-18(16)30-22(21)26/h5-6,9-14,24-25H,2-4,7-8H2,1H3.
What are the key properties of 3-chloro-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-methoxybenzenesulfonamide?
3-chloro-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-methoxybenzenesulfonamide has a molecular weight of 462.96 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 20959273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).