N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide

C17H15NO5S — CID 42588667

IUPACN-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1
InChIInChI=1S/C17H15NO5S/c1-22-14-5-2-12(3-6-14)11-18-24(20,21)15-7-8-16-13(10-15)4-9-17(19)23-16/h2-10,18H,11H2,1H3
InChIKeySSUPOHLGKVMVAE-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.28
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide

N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide (PubChem CID 42588667) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide
PubChem CID42588667
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1
InChIInChI=1S/C17H15NO5S/c1-22-14-5-2-12(3-6-14)11-18-24(20,21)15-7-8-16-13(10-15)4-9-17(19)23-16/h2-10,18H,11H2,1H3
InChIKeySSUPOHLGKVMVAE-UHFFFAOYSA-N
XLogP2.28
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.28
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

2-oxo-N-(thiophen-2-ylmethyl)chromene-6-sulfonamide
CID 2987974
N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 811934
N-[2-(ethylamino)ethyl]-2-oxochromene-6-sulfonamide;hydrochloride
CID 119973429
4-fluoro-3-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 7574386
4-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide
CID 26527057
N-(3-hydroxybutyl)-2-oxochromene-6-sulfonamide
CID 64910819
N-[2-[(2-oxochromen-6-yl)sulfonylamino]ethyl]acetamide
CID 134002341
N-(1-methoxypropan-2-yl)-2-oxochromene-6-sulfonamide
CID 134062008
N-benzyl-4-methoxybenzenesulfonamide
CID 741351
2-oxo-N-[(1-phenylpyrazol-4-yl)methyl]chromene-6-sulfonamide
CID 24677947
3-chloro-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 25039269
N-[(4-methoxyphenyl)methyl]-4-(methylamino)benzenesulfonamide
CID 43332057

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide (CID 42588667) is N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide is COc1ccc(CNS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide?
The InChIKey is SSUPOHLGKVMVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-22-14-5-2-12(3-6-14)11-18-24(20,21)15-7-8-16-13(10-15)4-9-17(19)23-16/h2-10,18H,11H2,1H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide?
N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide has a molecular weight of 345.38 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide is sourced from PubChem (CID 42588667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).