N-(3-chloro-4-methylphenyl)-2-oxochromene-6-sulfonamide

C16H12ClNO4S — CID 2991274

IUPACN-(3-chloro-4-methylphenyl)-2-oxochromene-6-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1Cl
InChIInChI=1S/C16H12ClNO4S/c1-10-2-4-12(9-14(10)17)18-23(20,21)13-5-6-15-11(8-13)3-7-16(19)22-15/h2-9,18H,1H3
InChIKeyTWDXLDNZBDJPCK-UHFFFAOYSA-N
MW349.80 g/mol
LogP3.56
Rot. Bonds3

About N-(3-chloro-4-methylphenyl)-2-oxochromene-6-sulfonamide

N-(3-chloro-4-methylphenyl)-2-oxochromene-6-sulfonamide (PubChem CID 2991274) has the molecular formula C16H12ClNO4S and a molecular weight of 349.80 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-oxochromene-6-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-oxochromene-6-sulfonamide
PubChem CID2991274
Molecular FormulaC16H12ClNO4S
Molecular Weight349.80 g/mol
Exact Mass349.02
IUPAC NameN-(3-chloro-4-methylphenyl)-2-oxochromene-6-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1Cl
InChIInChI=1S/C16H12ClNO4S/c1-10-2-4-12(9-14(10)17)18-23(20,21)13-5-6-15-11(8-13)3-7-16(19)22-15/h2-9,18H,1H3
InChIKeyTWDXLDNZBDJPCK-UHFFFAOYSA-N
XLogP3.56
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-oxochromene-6-sulfonamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-oxochromene-6-sulfonamide (CID 2991274) is N-(3-chloro-4-methylphenyl)-2-oxochromene-6-sulfonamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-oxochromene-6-sulfonamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-oxochromene-6-sulfonamide is Cc1ccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-oxochromene-6-sulfonamide?
The InChIKey is TWDXLDNZBDJPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO4S/c1-10-2-4-12(9-14(10)17)18-23(20,21)13-5-6-15-11(8-13)3-7-16(19)22-15/h2-9,18H,1H3.
What are the key properties of N-(3-chloro-4-methylphenyl)-2-oxochromene-6-sulfonamide?
N-(3-chloro-4-methylphenyl)-2-oxochromene-6-sulfonamide has a molecular weight of 349.80 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-oxochromene-6-sulfonamide is sourced from PubChem (CID 2991274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).