N-[2-(benzenesulfonyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine

C15H14N2O4S2 — CID 137262358

IUPACN-[2-(benzenesulfonyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESO=S(=O)(CC/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C15H14N2O4S2/c18-22(19,12-6-2-1-3-7-12)11-10-16-15-13-8-4-5-9-14(13)23(20,21)17-15/h1-9H,10-11H2,(H,16,17)
InChIKeyPBRRSFNVXUWULE-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.20
Rot. Bonds4

About N-[2-(benzenesulfonyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine

N-[2-(benzenesulfonyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 137262358) has the molecular formula C15H14N2O4S2 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID137262358
Molecular FormulaC15H14N2O4S2
Molecular Weight350.42 g/mol
Exact Mass350.04
IUPAC NameN-[2-(benzenesulfonyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESO=S(=O)(CC/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C15H14N2O4S2/c18-22(19,12-6-2-1-3-7-12)11-10-16-15-13-8-4-5-9-14(13)23(20,21)17-15/h1-9H,10-11H2,(H,16,17)
InChIKeyPBRRSFNVXUWULE-UHFFFAOYSA-N
XLogP1.20
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135401644
N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135914900
N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136886325
N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136924671
N-[2-(cyclopenten-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136713678
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methylpropanoate
CID 135404021
1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine
CID 136966116
(1-oxo-1-phenylpropan-2-yl) 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135886742
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide
CID 135976908
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938
1,1-dioxo-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1,2-benzothiazol-3-imine
CID 136879285

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-[2-(benzenesulfonyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine (CID 137262358) is N-[2-(benzenesulfonyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-[2-(benzenesulfonyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-[2-(benzenesulfonyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine is O=S(=O)(CC/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1.
What is the InChIKey of N-[2-(benzenesulfonyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is PBRRSFNVXUWULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S2/c18-22(19,12-6-2-1-3-7-12)11-10-16-15-13-8-4-5-9-14(13)23(20,21)17-15/h1-9H,10-11H2,(H,16,17).
What are the key properties of N-[2-(benzenesulfonyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
N-[2-(benzenesulfonyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 350.42 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 137262358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).