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

C18H17NO4S2 — CID 31534344

IUPACN-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxochromene-6-sulfonamide
SMILESCSc1ccc(CN(C)S(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1
InChIInChI=1S/C18H17NO4S2/c1-19(12-13-3-6-15(24-2)7-4-13)25(21,22)16-8-9-17-14(11-16)5-10-18(20)23-17/h3-11H,12H2,1-2H3
InChIKeyHYATXNAPQRFNQJ-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.34
Rot. Bonds5

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

N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxochromene-6-sulfonamide (PubChem CID 31534344) has the molecular formula C18H17NO4S2 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxochromene-6-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxochromene-6-sulfonamide
PubChem CID31534344
Molecular FormulaC18H17NO4S2
Molecular Weight375.47 g/mol
Exact Mass375.06
IUPAC NameN-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxochromene-6-sulfonamide
SMILESCSc1ccc(CN(C)S(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1
InChIInChI=1S/C18H17NO4S2/c1-19(12-13-3-6-15(24-2)7-4-13)25(21,22)16-8-9-17-14(11-16)5-10-18(20)23-17/h3-11H,12H2,1-2H3
InChIKeyHYATXNAPQRFNQJ-UHFFFAOYSA-N
XLogP3.34
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
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-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxochromene-6-sulfonamide?
The IUPAC name of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxochromene-6-sulfonamide (CID 31534344) is N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxochromene-6-sulfonamide.
What is the SMILES notation for N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxochromene-6-sulfonamide?
The canonical SMILES for N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxochromene-6-sulfonamide is CSc1ccc(CN(C)S(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1.
What is the InChIKey of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxochromene-6-sulfonamide?
The InChIKey is HYATXNAPQRFNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S2/c1-19(12-13-3-6-15(24-2)7-4-13)25(21,22)16-8-9-17-14(11-16)5-10-18(20)23-17/h3-11H,12H2,1-2H3.
What are the key properties of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxochromene-6-sulfonamide?
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxochromene-6-sulfonamide has a molecular weight of 375.47 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxochromene-6-sulfonamide is sourced from PubChem (CID 31534344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).