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

C30H32Cl2N6O10S6 — CID 139198669

IUPACbis(3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide);dihydrate
SMILESNS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O.NS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O.O.O
InChIInChI=1S/2C15H14ClN3O4S3.2H2O/c2*16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10;;/h2*1-7H,8-9H2,(H,18,19)(H2,17,20,21);2*1H2
InChIKeyHBUCHRVIYYCJDE-UHFFFAOYSA-N
MW899.93 g/mol
LogP3.22
Rot. Bonds10

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

bis(3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide);dihydrate (PubChem CID 139198669) has the molecular formula C30H32Cl2N6O10S6 and a molecular weight of 899.93 g/mol. Its IUPAC name is bis(3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide);dihydrate.

Molecular Properties

Compound Namebis(3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide);dihydrate
PubChem CID139198669
Molecular FormulaC30H32Cl2N6O10S6
Molecular Weight899.93 g/mol
Exact Mass897.99
IUPAC Namebis(3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide);dihydrate
SMILESNS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O.NS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O.O.O
InChIInChI=1S/2C15H14ClN3O4S3.2H2O/c2*16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10;;/h2*1-7H,8-9H2,(H,18,19)(H2,17,20,21);2*1H2
InChIKeyHBUCHRVIYYCJDE-UHFFFAOYSA-N
XLogP3.22
TPSA300.38 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.93
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of bis(3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide);dihydrate?
The IUPAC name of bis(3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide);dihydrate (CID 139198669) is bis(3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide);dihydrate.
What is the SMILES notation for bis(3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide);dihydrate?
The canonical SMILES for bis(3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide);dihydrate is NS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O.NS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O.O.O.
What is the InChIKey of bis(3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide);dihydrate?
The InChIKey is HBUCHRVIYYCJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H14ClN3O4S3.2H2O/c2*16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10;;/h2*1-7H,8-9H2,(H,18,19)(H2,17,20,21);2*1H2.
What are the key properties of bis(3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide);dihydrate?
bis(3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide);dihydrate has a molecular weight of 899.93 g/mol, XLogP of 3.22, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide);dihydrate is sourced from PubChem (CID 139198669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).