3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

C15H14ClN3O4S3 — CID 2343

💊View drug profile → benzthiazide
IUPAC3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O
InChIInChI=1S/C15H14ClN3O4S3/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/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)
InChIKeyNDTSRXAMMQDVSW-UHFFFAOYSA-N
MW431.95 g/mol
LogP2.43
Rot. Bonds5

About 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 2343) has the molecular formula C15H14ClN3O4S3 and a molecular weight of 431.95 g/mol. Its IUPAC name is 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID2343
Molecular FormulaC15H14ClN3O4S3
Molecular Weight431.95 g/mol
Exact Mass430.98
IUPAC Name3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O
InChIInChI=1S/C15H14ClN3O4S3/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/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)
InChIKeyNDTSRXAMMQDVSW-UHFFFAOYSA-N
XLogP2.43
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide with MolForge

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Related Compounds

Hydrobentizide
CID 71864
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-methyl-, 1,1-dioxide
CID 70562
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-phenyl-, 1,1-dioxide
CID 70883
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3,6-dichloro-3,4-dihydro-3-(phenylmethyl)-, 1,1-dioxide
CID 208607
3-(benzylthio)-7-chloro-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
CID 18580050
6-chloro-3-(1-phenylethylsulfanyl)-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 71624563
3-((4-chlorobenzyl)thio)-7-fluoro-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
CID 18580057
3-((2-chlorobenzyl)thio)-7-fluoro-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
CID 18580062
3-((2-chlorobenzyl)thio)-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
CID 18580061
3-((2-chloro-6-fluorobenzyl)thio)-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
CID 7192028
3-((3-chlorobenzyl)thio)-7-fluoro-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
CID 18580071
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 22588883

Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide (CID 2343) is 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide is NS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O.
What is the InChIKey of 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is NDTSRXAMMQDVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O4S3/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/h1-7H,8-9H2,(H,18,19)(H2,17,20,21).
What are the key properties of 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 431.95 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 2343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).