(3R)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

C8H8Cl3N3O4S2 — CID 6604229

IUPAC(3R)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1Cl)N[C@@H](C(Cl)Cl)NS2(=O)=O
InChIInChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)/t8-/m1/s1
InChIKeyLMJSLTNSBFUCMU-MRVPVSSYSA-N
MW380.66 g/mol
LogP0.82
Rot. Bonds2

About (3R)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

(3R)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 6604229) has the molecular formula C8H8Cl3N3O4S2 and a molecular weight of 380.66 g/mol. Its IUPAC name is (3R)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name(3R)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID6604229
Molecular FormulaC8H8Cl3N3O4S2
Molecular Weight380.66 g/mol
Exact Mass378.90
IUPAC Name(3R)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1Cl)N[C@@H](C(Cl)Cl)NS2(=O)=O
InChIInChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)/t8-/m1/s1
InChIKeyLMJSLTNSBFUCMU-MRVPVSSYSA-N
XLogP0.82
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.66
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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
Althiazide
CID 2122
Butizide
CID 16274
Benzylhydrochlorothiazide
CID 2348
Ethiazide
CID 15763
Epithiazide
CID 15671
Mebutizide
CID 71652

Frequently Asked Questions

What is the IUPAC name of (3R)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of (3R)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (CID 6604229) is (3R)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for (3R)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for (3R)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is NS(=O)(=O)c1cc2c(cc1Cl)N[C@@H](C(Cl)Cl)NS2(=O)=O.
What is the InChIKey of (3R)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is LMJSLTNSBFUCMU-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)/t8-/m1/s1.
What are the key properties of (3R)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
(3R)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 380.66 g/mol, XLogP of 0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 6604229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).