6-chloro-2-prop-2-enyl-3,4-dihydro-1,2,4-benzothiadiazine-7-sulfonamide

C10H12ClN3O2S2 — CID 91602655

IUPAC6-chloro-2-prop-2-enyl-3,4-dihydro-1,2,4-benzothiadiazine-7-sulfonamide
SMILESC=CCN1CNc2cc(Cl)c(S(N)(=O)=O)cc2S1
InChIInChI=1S/C10H12ClN3O2S2/c1-2-3-14-6-13-8-4-7(11)10(18(12,15)16)5-9(8)17-14/h2,4-5,13H,1,3,6H2,(H2,12,15,16)
InChIKeyWOFRYXBQRSDNMQ-UHFFFAOYSA-N
MW305.81 g/mol
LogP1.87
Rot. Bonds3

About 6-chloro-2-prop-2-enyl-3,4-dihydro-1,2,4-benzothiadiazine-7-sulfonamide

6-chloro-2-prop-2-enyl-3,4-dihydro-1,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 91602655) has the molecular formula C10H12ClN3O2S2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 6-chloro-2-prop-2-enyl-3,4-dihydro-1,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name6-chloro-2-prop-2-enyl-3,4-dihydro-1,2,4-benzothiadiazine-7-sulfonamide
PubChem CID91602655
Molecular FormulaC10H12ClN3O2S2
Molecular Weight305.81 g/mol
Exact Mass305.01
IUPAC Name6-chloro-2-prop-2-enyl-3,4-dihydro-1,2,4-benzothiadiazine-7-sulfonamide
SMILESC=CCN1CNc2cc(Cl)c(S(N)(=O)=O)cc2S1
InChIInChI=1S/C10H12ClN3O2S2/c1-2-3-14-6-13-8-4-7(11)10(18(12,15)16)5-9(8)17-14/h2,4-5,13H,1,3,6H2,(H2,12,15,16)
InChIKeyWOFRYXBQRSDNMQ-UHFFFAOYSA-N
XLogP1.87
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-prop-2-enyl-3,4-dihydro-1,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of 6-chloro-2-prop-2-enyl-3,4-dihydro-1,2,4-benzothiadiazine-7-sulfonamide (CID 91602655) is 6-chloro-2-prop-2-enyl-3,4-dihydro-1,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for 6-chloro-2-prop-2-enyl-3,4-dihydro-1,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for 6-chloro-2-prop-2-enyl-3,4-dihydro-1,2,4-benzothiadiazine-7-sulfonamide is C=CCN1CNc2cc(Cl)c(S(N)(=O)=O)cc2S1.
What is the InChIKey of 6-chloro-2-prop-2-enyl-3,4-dihydro-1,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is WOFRYXBQRSDNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2S2/c1-2-3-14-6-13-8-4-7(11)10(18(12,15)16)5-9(8)17-14/h2,4-5,13H,1,3,6H2,(H2,12,15,16).
What are the key properties of 6-chloro-2-prop-2-enyl-3,4-dihydro-1,2,4-benzothiadiazine-7-sulfonamide?
6-chloro-2-prop-2-enyl-3,4-dihydro-1,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 305.81 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-prop-2-enyl-3,4-dihydro-1,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 91602655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).