N-methyl-2-oxo-N-(thian-4-yl)chromene-6-sulfonamide

C15H17NO4S2 — CID 171913334

IUPACN-methyl-2-oxo-N-(thian-4-yl)chromene-6-sulfonamide
SMILESCN(C1CCSCC1)S(=O)(=O)c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C15H17NO4S2/c1-16(12-6-8-21-9-7-12)22(18,19)13-3-4-14-11(10-13)2-5-15(17)20-14/h2-5,10,12H,6-9H2,1H3
InChIKeyHBVVFOXDQIHNEC-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.31
Rot. Bonds3

About N-methyl-2-oxo-N-(thian-4-yl)chromene-6-sulfonamide

N-methyl-2-oxo-N-(thian-4-yl)chromene-6-sulfonamide (PubChem CID 171913334) has the molecular formula C15H17NO4S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-methyl-2-oxo-N-(thian-4-yl)chromene-6-sulfonamide.

Molecular Properties

Compound NameN-methyl-2-oxo-N-(thian-4-yl)chromene-6-sulfonamide
PubChem CID171913334
Molecular FormulaC15H17NO4S2
Molecular Weight339.44 g/mol
Exact Mass339.06
IUPAC NameN-methyl-2-oxo-N-(thian-4-yl)chromene-6-sulfonamide
SMILESCN(C1CCSCC1)S(=O)(=O)c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C15H17NO4S2/c1-16(12-6-8-21-9-7-12)22(18,19)13-3-4-14-11(10-13)2-5-15(17)20-14/h2-5,10,12H,6-9H2,1H3
InChIKeyHBVVFOXDQIHNEC-UHFFFAOYSA-N
XLogP2.31
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.31
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-2-oxo-N-(thian-4-yl)chromene-6-sulfonamide?
The IUPAC name of N-methyl-2-oxo-N-(thian-4-yl)chromene-6-sulfonamide (CID 171913334) is N-methyl-2-oxo-N-(thian-4-yl)chromene-6-sulfonamide.
What is the SMILES notation for N-methyl-2-oxo-N-(thian-4-yl)chromene-6-sulfonamide?
The canonical SMILES for N-methyl-2-oxo-N-(thian-4-yl)chromene-6-sulfonamide is CN(C1CCSCC1)S(=O)(=O)c1ccc2oc(=O)ccc2c1.
What is the InChIKey of N-methyl-2-oxo-N-(thian-4-yl)chromene-6-sulfonamide?
The InChIKey is HBVVFOXDQIHNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S2/c1-16(12-6-8-21-9-7-12)22(18,19)13-3-4-14-11(10-13)2-5-15(17)20-14/h2-5,10,12H,6-9H2,1H3.
What are the key properties of N-methyl-2-oxo-N-(thian-4-yl)chromene-6-sulfonamide?
N-methyl-2-oxo-N-(thian-4-yl)chromene-6-sulfonamide has a molecular weight of 339.44 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-oxo-N-(thian-4-yl)chromene-6-sulfonamide is sourced from PubChem (CID 171913334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).