6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide

C9H11Cl2N3O4S2 — CID 4121

IUPAC6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide
SMILESCN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
InChIInChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)
InChIKeyCESYKOGBSMNBPD-UHFFFAOYSA-N
MW360.24 g/mol
LogP0.60
Rot. Bonds2

About 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide

6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 4121) has the molecular formula C9H11Cl2N3O4S2 and a molecular weight of 360.24 g/mol. Its IUPAC name is 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID4121
Molecular FormulaC9H11Cl2N3O4S2
Molecular Weight360.24 g/mol
Exact Mass358.96
IUPAC Name6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide
SMILESCN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
InChIInChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)
InChIKeyCESYKOGBSMNBPD-UHFFFAOYSA-N
XLogP0.60
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 50.60
H-Bond Donors ≤ 52
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
Polythiazide
CID 4870
Trichlormethiazide
CID 5560
Cyclothiazide
CID 2910
Cyclopenthiazide
CID 2904
Althiazide
CID 2122
Butizide
CID 16274
Bemetizide
CID 72070
Benzylhydrochlorothiazide
CID 2348
Ethiazide
CID 15763
Epithiazide
CID 15671
Teclothiazide
CID 71656

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide (CID 4121) is 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide is CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O.
What is the InChIKey of 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is CESYKOGBSMNBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16).
What are the key properties of 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 360.24 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 4121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).