N-(4-methoxyphenyl)-2-oxochromene-6-sulfonamide

C16H13NO5S — CID 2234375

IUPACN-(4-methoxyphenyl)-2-oxochromene-6-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1
InChIInChI=1S/C16H13NO5S/c1-21-13-5-3-12(4-6-13)17-23(19,20)14-7-8-15-11(10-14)2-9-16(18)22-15/h2-10,17H,1H3
InChIKeyRMSFZXQMLPKPGZ-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.60
Rot. Bonds4

About N-(4-methoxyphenyl)-2-oxochromene-6-sulfonamide

N-(4-methoxyphenyl)-2-oxochromene-6-sulfonamide (PubChem CID 2234375) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-oxochromene-6-sulfonamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-oxochromene-6-sulfonamide
PubChem CID2234375
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC NameN-(4-methoxyphenyl)-2-oxochromene-6-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1
InChIInChI=1S/C16H13NO5S/c1-21-13-5-3-12(4-6-13)17-23(19,20)14-7-8-15-11(10-14)2-9-16(18)22-15/h2-10,17H,1H3
InChIKeyRMSFZXQMLPKPGZ-UHFFFAOYSA-N
XLogP2.60
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-2-oxochromene-6-sulfonamide?
The IUPAC name of N-(4-methoxyphenyl)-2-oxochromene-6-sulfonamide (CID 2234375) is N-(4-methoxyphenyl)-2-oxochromene-6-sulfonamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-oxochromene-6-sulfonamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-oxochromene-6-sulfonamide is COc1ccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-oxochromene-6-sulfonamide?
The InChIKey is RMSFZXQMLPKPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S/c1-21-13-5-3-12(4-6-13)17-23(19,20)14-7-8-15-11(10-14)2-9-16(18)22-15/h2-10,17H,1H3.
What are the key properties of N-(4-methoxyphenyl)-2-oxochromene-6-sulfonamide?
N-(4-methoxyphenyl)-2-oxochromene-6-sulfonamide has a molecular weight of 331.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-oxochromene-6-sulfonamide is sourced from PubChem (CID 2234375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).