6-chloro-3-ethyl-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

C9H12ClN3O4S2 — CID 15763

IUPAC6-chloro-3-ethyl-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
SMILESCCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIInChI=1S/C9H12ClN3O4S2/c1-2-9-12-6-3-5(10)7(18(11,14)15)4-8(6)19(16,17)13-9/h3-4,9,12-13H,2H2,1H3,(H2,11,14,15)
InChIKeyVXLCNTLWWUDBSO-UHFFFAOYSA-N
MW325.80 g/mol
LogP0.43
Rot. Bonds2

About 6-chloro-3-ethyl-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

6-chloro-3-ethyl-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 15763) has the molecular formula C9H12ClN3O4S2 and a molecular weight of 325.80 g/mol. Its IUPAC name is 6-chloro-3-ethyl-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name6-chloro-3-ethyl-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID15763
Molecular FormulaC9H12ClN3O4S2
Molecular Weight325.80 g/mol
Exact Mass325.00
IUPAC Name6-chloro-3-ethyl-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
SMILESCCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIInChI=1S/C9H12ClN3O4S2/c1-2-9-12-6-3-5(10)7(18(11,14)15)4-8(6)19(16,17)13-9/h3-4,9,12-13H,2H2,1H3,(H2,11,14,15)
InChIKeyVXLCNTLWWUDBSO-UHFFFAOYSA-N
XLogP0.43
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-ethyl-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of 6-chloro-3-ethyl-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide (CID 15763) is 6-chloro-3-ethyl-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for 6-chloro-3-ethyl-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for 6-chloro-3-ethyl-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide is CCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1.
What is the InChIKey of 6-chloro-3-ethyl-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is VXLCNTLWWUDBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O4S2/c1-2-9-12-6-3-5(10)7(18(11,14)15)4-8(6)19(16,17)13-9/h3-4,9,12-13H,2H2,1H3,(H2,11,14,15).
What are the key properties of 6-chloro-3-ethyl-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
6-chloro-3-ethyl-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 325.80 g/mol, XLogP of 0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-ethyl-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 15763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).