N-[1-(3-chlorophenyl)ethyl]-2-oxochromene-6-sulfonamide

C17H14ClNO4S — CID 134002377

IUPACN-[1-(3-chlorophenyl)ethyl]-2-oxochromene-6-sulfonamide
SMILESCC(NS(=O)(=O)c1ccc2oc(=O)ccc2c1)c1cccc(Cl)c1
InChIInChI=1S/C17H14ClNO4S/c1-11(12-3-2-4-14(18)9-12)19-24(21,22)15-6-7-16-13(10-15)5-8-17(20)23-16/h2-11,19H,1H3
InChIKeyKBXGPMZDBUGCIV-UHFFFAOYSA-N
MW363.82 g/mol
LogP3.49
Rot. Bonds4

About N-[1-(3-chlorophenyl)ethyl]-2-oxochromene-6-sulfonamide

N-[1-(3-chlorophenyl)ethyl]-2-oxochromene-6-sulfonamide (PubChem CID 134002377) has the molecular formula C17H14ClNO4S and a molecular weight of 363.82 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-2-oxochromene-6-sulfonamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-2-oxochromene-6-sulfonamide
PubChem CID134002377
Molecular FormulaC17H14ClNO4S
Molecular Weight363.82 g/mol
Exact Mass363.03
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-2-oxochromene-6-sulfonamide
SMILESCC(NS(=O)(=O)c1ccc2oc(=O)ccc2c1)c1cccc(Cl)c1
InChIInChI=1S/C17H14ClNO4S/c1-11(12-3-2-4-14(18)9-12)19-24(21,22)15-6-7-16-13(10-15)5-8-17(20)23-16/h2-11,19H,1H3
InChIKeyKBXGPMZDBUGCIV-UHFFFAOYSA-N
XLogP3.49
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxochromene-6-sulfonamide
CID 55544736
4-amino-N-[1-(3-chlorophenyl)ethyl]benzenesulfonamide
CID 61106355
N-[1-(3-aminophenyl)ethyl]-3-chlorobenzenesulfonamide
CID 43297970
N-(1-methoxypropan-2-yl)-2-oxochromene-6-sulfonamide
CID 134062008
N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 9462686
3-methyl-2-[(2-oxochromen-6-yl)sulfonylamino]pentanamide
CID 134002352
(3R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 9188708
2-[(2-oxochromen-6-yl)sulfonylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 30713520
N-[cyclopropyl-(4-methylphenyl)methyl]-2-oxochromene-6-sulfonamide
CID 24661787
6-chlorochromen-2-one
CID 16321
N-[1-(3-chlorophenyl)ethyl]thiophene-2-sulfonamide
CID 51169508
2-amino-N-[1-(3-chlorophenyl)ethyl]-4-methylbenzenesulfonamide
CID 61105225

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-oxochromene-6-sulfonamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-oxochromene-6-sulfonamide (CID 134002377) is N-[1-(3-chlorophenyl)ethyl]-2-oxochromene-6-sulfonamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-2-oxochromene-6-sulfonamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-2-oxochromene-6-sulfonamide is CC(NS(=O)(=O)c1ccc2oc(=O)ccc2c1)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-2-oxochromene-6-sulfonamide?
The InChIKey is KBXGPMZDBUGCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4S/c1-11(12-3-2-4-14(18)9-12)19-24(21,22)15-6-7-16-13(10-15)5-8-17(20)23-16/h2-11,19H,1H3.
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-2-oxochromene-6-sulfonamide?
N-[1-(3-chlorophenyl)ethyl]-2-oxochromene-6-sulfonamide has a molecular weight of 363.82 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-2-oxochromene-6-sulfonamide is sourced from PubChem (CID 134002377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).