3-(4-ethylphenyl)-1,1-dioxo-1,2-benzothiazole-6-sulfonamide

C15H14N2O4S2 — CID 57395578

IUPAC3-(4-ethylphenyl)-1,1-dioxo-1,2-benzothiazole-6-sulfonamide
SMILESCCc1ccc(C2=NS(=O)(=O)c3cc(S(N)(=O)=O)ccc32)cc1
InChIInChI=1S/C15H14N2O4S2/c1-2-10-3-5-11(6-4-10)15-13-8-7-12(22(16,18)19)9-14(13)23(20,21)17-15/h3-9H,2H2,1H3,(H2,16,18,19)
InChIKeyNSXFNHVBIIRMMP-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.44
Rot. Bonds3

About 3-(4-ethylphenyl)-1,1-dioxo-1,2-benzothiazole-6-sulfonamide

3-(4-ethylphenyl)-1,1-dioxo-1,2-benzothiazole-6-sulfonamide (PubChem CID 57395578) has the molecular formula C15H14N2O4S2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-1,1-dioxo-1,2-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-(4-ethylphenyl)-1,1-dioxo-1,2-benzothiazole-6-sulfonamide
PubChem CID57395578
Molecular FormulaC15H14N2O4S2
Molecular Weight350.42 g/mol
Exact Mass350.04
IUPAC Name3-(4-ethylphenyl)-1,1-dioxo-1,2-benzothiazole-6-sulfonamide
SMILESCCc1ccc(C2=NS(=O)(=O)c3cc(S(N)(=O)=O)ccc32)cc1
InChIInChI=1S/C15H14N2O4S2/c1-2-10-3-5-11(6-4-10)15-13-8-7-12(22(16,18)19)9-14(13)23(20,21)17-15/h3-9H,2H2,1H3,(H2,16,18,19)
InChIKeyNSXFNHVBIIRMMP-UHFFFAOYSA-N
XLogP1.44
TPSA106.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-1,1-dioxo-1,2-benzothiazole-6-sulfonamide?
The IUPAC name of 3-(4-ethylphenyl)-1,1-dioxo-1,2-benzothiazole-6-sulfonamide (CID 57395578) is 3-(4-ethylphenyl)-1,1-dioxo-1,2-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-(4-ethylphenyl)-1,1-dioxo-1,2-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-(4-ethylphenyl)-1,1-dioxo-1,2-benzothiazole-6-sulfonamide is CCc1ccc(C2=NS(=O)(=O)c3cc(S(N)(=O)=O)ccc32)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-1,1-dioxo-1,2-benzothiazole-6-sulfonamide?
The InChIKey is NSXFNHVBIIRMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S2/c1-2-10-3-5-11(6-4-10)15-13-8-7-12(22(16,18)19)9-14(13)23(20,21)17-15/h3-9H,2H2,1H3,(H2,16,18,19).
What are the key properties of 3-(4-ethylphenyl)-1,1-dioxo-1,2-benzothiazole-6-sulfonamide?
3-(4-ethylphenyl)-1,1-dioxo-1,2-benzothiazole-6-sulfonamide has a molecular weight of 350.42 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-1,1-dioxo-1,2-benzothiazole-6-sulfonamide is sourced from PubChem (CID 57395578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).