3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide;formic acid

C16H16ClN3O6S3 — CID 66673063

IUPAC3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide;formic acid
SMILESNS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O.O=CO
InChIInChI=1S/C15H14ClN3O4S3.CH2O2/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10;2-1-3/h1-7H,8-9H2,(H,18,19)(H2,17,20,21);1H,(H,2,3)
InChIKeyWMKXYBRWRANRRC-UHFFFAOYSA-N
MW477.97 g/mol
LogP2.13
Rot. Bonds5

About 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide;formic acid

3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide;formic acid (PubChem CID 66673063) has the molecular formula C16H16ClN3O6S3 and a molecular weight of 477.97 g/mol. Its IUPAC name is 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide;formic acid.

Molecular Properties

Compound Name3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide;formic acid
PubChem CID66673063
Molecular FormulaC16H16ClN3O6S3
Molecular Weight477.97 g/mol
Exact Mass476.99
IUPAC Name3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide;formic acid
SMILESNS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O.O=CO
InChIInChI=1S/C15H14ClN3O4S3.CH2O2/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10;2-1-3/h1-7H,8-9H2,(H,18,19)(H2,17,20,21);1H,(H,2,3)
InChIKeyWMKXYBRWRANRRC-UHFFFAOYSA-N
XLogP2.13
TPSA155.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide;formic acid?
The IUPAC name of 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide;formic acid (CID 66673063) is 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide;formic acid.
What is the SMILES notation for 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide;formic acid?
The canonical SMILES for 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide;formic acid is NS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O.O=CO.
What is the InChIKey of 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide;formic acid?
The InChIKey is WMKXYBRWRANRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O4S3.CH2O2/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10;2-1-3/h1-7H,8-9H2,(H,18,19)(H2,17,20,21);1H,(H,2,3).
What are the key properties of 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide;formic acid?
3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide;formic acid has a molecular weight of 477.97 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide;formic acid is sourced from PubChem (CID 66673063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).