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

C11H14ClN3O4S3 — CID 2122

IUPAC6-chloro-1,1-dioxo-3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
SMILESC=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIInChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)
InChIKeyVGLGVJVUHYTIIU-UHFFFAOYSA-N
MW383.90 g/mol
LogP0.94
Rot. Bonds5

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

6-chloro-1,1-dioxo-3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 2122) has the molecular formula C11H14ClN3O4S3 and a molecular weight of 383.90 g/mol. Its IUPAC name is 6-chloro-1,1-dioxo-3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name6-chloro-1,1-dioxo-3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID2122
Molecular FormulaC11H14ClN3O4S3
Molecular Weight383.90 g/mol
Exact Mass382.98
IUPAC Name6-chloro-1,1-dioxo-3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
SMILESC=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIInChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)
InChIKeyVGLGVJVUHYTIIU-UHFFFAOYSA-N
XLogP0.94
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Hydrochlorothiazide
CID 3639
Methyclothiazide
CID 4121
Polythiazide
CID 4870
Trichlormethiazide
CID 5560
Cyclothiazide
CID 2910
Cyclopenthiazide
CID 2904
Bemetizide
CID 72070
Butizide
CID 16274
Benzylhydrochlorothiazide
CID 2348
Ethiazide
CID 15763
Epithiazide
CID 15671
Hydrobentizide
CID 71864

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,1-dioxo-3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of 6-chloro-1,1-dioxo-3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide (CID 2122) is 6-chloro-1,1-dioxo-3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for 6-chloro-1,1-dioxo-3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for 6-chloro-1,1-dioxo-3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide is C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1.
What is the InChIKey of 6-chloro-1,1-dioxo-3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is VGLGVJVUHYTIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17).
What are the key properties of 6-chloro-1,1-dioxo-3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
6-chloro-1,1-dioxo-3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 383.90 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,1-dioxo-3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 2122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).