6-chloro-3-[(4-methylphenyl)methylsulfanylmethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide

C16H16ClN3O4S3 — CID 134115001

IUPAC6-chloro-3-[(4-methylphenyl)methylsulfanylmethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCc1ccc(CSCC2=NS(=O)(=O)c3cc(S(N)(=O)=O)c(Cl)cc3N2)cc1
InChIInChI=1S/C16H16ClN3O4S3/c1-10-2-4-11(5-3-10)8-25-9-16-19-13-6-12(17)14(26(18,21)22)7-15(13)27(23,24)20-16/h2-7H,8-9H2,1H3,(H,19,20)(H2,18,21,22)
InChIKeyQFFBRXBQJHHBPE-UHFFFAOYSA-N
MW445.98 g/mol
LogP2.74
Rot. Bonds5

About 6-chloro-3-[(4-methylphenyl)methylsulfanylmethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide

6-chloro-3-[(4-methylphenyl)methylsulfanylmethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 134115001) has the molecular formula C16H16ClN3O4S3 and a molecular weight of 445.98 g/mol. Its IUPAC name is 6-chloro-3-[(4-methylphenyl)methylsulfanylmethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name6-chloro-3-[(4-methylphenyl)methylsulfanylmethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID134115001
Molecular FormulaC16H16ClN3O4S3
Molecular Weight445.98 g/mol
Exact Mass445.00
IUPAC Name6-chloro-3-[(4-methylphenyl)methylsulfanylmethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCc1ccc(CSCC2=NS(=O)(=O)c3cc(S(N)(=O)=O)c(Cl)cc3N2)cc1
InChIInChI=1S/C16H16ClN3O4S3/c1-10-2-4-11(5-3-10)8-25-9-16-19-13-6-12(17)14(26(18,21)22)7-15(13)27(23,24)20-16/h2-7H,8-9H2,1H3,(H,19,20)(H2,18,21,22)
InChIKeyQFFBRXBQJHHBPE-UHFFFAOYSA-N
XLogP2.74
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.98
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-chloro-3-[(4-methylphenyl)methylsulfanylmethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(4-methylphenyl)methylsulfanylmethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of 6-chloro-3-[(4-methylphenyl)methylsulfanylmethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide (CID 134115001) is 6-chloro-3-[(4-methylphenyl)methylsulfanylmethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for 6-chloro-3-[(4-methylphenyl)methylsulfanylmethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for 6-chloro-3-[(4-methylphenyl)methylsulfanylmethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide is Cc1ccc(CSCC2=NS(=O)(=O)c3cc(S(N)(=O)=O)c(Cl)cc3N2)cc1.
What is the InChIKey of 6-chloro-3-[(4-methylphenyl)methylsulfanylmethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is QFFBRXBQJHHBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4S3/c1-10-2-4-11(5-3-10)8-25-9-16-19-13-6-12(17)14(26(18,21)22)7-15(13)27(23,24)20-16/h2-7H,8-9H2,1H3,(H,19,20)(H2,18,21,22).
What are the key properties of 6-chloro-3-[(4-methylphenyl)methylsulfanylmethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
6-chloro-3-[(4-methylphenyl)methylsulfanylmethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 445.98 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4-methylphenyl)methylsulfanylmethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 134115001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).