N-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxochromene-3-carboxamide

C22H22N2O5S — CID 3566147

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxochromene-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H22N2O5S/c25-21(19-14-16-8-3-4-11-20(16)29-22(19)26)23-17-9-7-10-18(15-17)30(27,28)24-12-5-1-2-6-13-24/h3-4,7-11,14-15H,1-2,5-6,12-13H2,(H,23,25)
InChIKeyHMPVOLSKKRMYCT-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.61
Rot. Bonds4

About N-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxochromene-3-carboxamide

N-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxochromene-3-carboxamide (PubChem CID 3566147) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxochromene-3-carboxamide
PubChem CID3566147
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxochromene-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H22N2O5S/c25-21(19-14-16-8-3-4-11-20(16)29-22(19)26)23-17-9-7-10-18(15-17)30(27,28)24-12-5-1-2-6-13-24/h3-4,7-11,14-15H,1-2,5-6,12-13H2,(H,23,25)
InChIKeyHMPVOLSKKRMYCT-UHFFFAOYSA-N
XLogP3.61
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxy-4-piperidin-1-ylsulfonylphenyl)-2-oxochromene-3-carboxamide
CID 23969465
N-[3-[(2-chlorobenzoyl)amino]phenyl]-2-oxochromene-3-carboxamide
CID 5346060
2-fluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759853
N'-(3-morpholin-4-ylsulfonylbenzoyl)-2-oxochromene-3-carbohydrazide
CID 2543495
6-bromo-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)chromene-3-carboxamide
CID 16645643
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-oxochromene-3-carboxamide
CID 3988955
N-(4-piperidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 6459741
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzofuran-2-carboxamide
CID 9362905
2-oxo-N-(4-pyrrolidin-1-ylphenyl)chromene-3-carboxamide
CID 51157990
6-[(3-piperidin-1-ylsulfonylphenyl)carbamoyl]pyridine-2-carboxylic acid
CID 119179197
2,3-dichloro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 42991910
2-methoxy-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759835

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxochromene-3-carboxamide (CID 3566147) is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxochromene-3-carboxamide is O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxochromene-3-carboxamide?
The InChIKey is HMPVOLSKKRMYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c25-21(19-14-16-8-3-4-11-20(16)29-22(19)26)23-17-9-7-10-18(15-17)30(27,28)24-12-5-1-2-6-13-24/h3-4,7-11,14-15H,1-2,5-6,12-13H2,(H,23,25).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxochromene-3-carboxamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxochromene-3-carboxamide has a molecular weight of 426.49 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 3566147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).