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

C12H16ClN3O4S3 — CID 134114984

IUPAC3-(butylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCCCCSCC1=NS(=O)(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1
InChIInChI=1S/C12H16ClN3O4S3/c1-2-3-4-21-7-12-15-9-5-8(13)10(22(14,17)18)6-11(9)23(19,20)16-12/h5-6H,2-4,7H2,1H3,(H,15,16)(H2,14,17,18)
InChIKeyDYRJSWUPBDSPFJ-UHFFFAOYSA-N
MW397.93 g/mol
LogP2.03
Rot. Bonds6

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

3-(butylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 134114984) has the molecular formula C12H16ClN3O4S3 and a molecular weight of 397.93 g/mol. Its IUPAC name is 3-(butylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name3-(butylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID134114984
Molecular FormulaC12H16ClN3O4S3
Molecular Weight397.93 g/mol
Exact Mass397.00
IUPAC Name3-(butylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCCCCSCC1=NS(=O)(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1
InChIInChI=1S/C12H16ClN3O4S3/c1-2-3-4-21-7-12-15-9-5-8(13)10(22(14,17)18)6-11(9)23(19,20)16-12/h5-6H,2-4,7H2,1H3,(H,15,16)(H2,14,17,18)
InChIKeyDYRJSWUPBDSPFJ-UHFFFAOYSA-N
XLogP2.03
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of 3-(butylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide (CID 134114984) is 3-(butylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for 3-(butylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for 3-(butylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide is CCCCSCC1=NS(=O)(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1.
What is the InChIKey of 3-(butylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is DYRJSWUPBDSPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S3/c1-2-3-4-21-7-12-15-9-5-8(13)10(22(14,17)18)6-11(9)23(19,20)16-12/h5-6H,2-4,7H2,1H3,(H,15,16)(H2,14,17,18).
What are the key properties of 3-(butylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
3-(butylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 397.93 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 134114984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).