3-(azepan-1-yl)-1,2-benzothiazole 1,1-dioxide

C13H16N2O2S — CID 535203

IUPAC3-(azepan-1-yl)-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CCCCCC2)c2ccccc21
InChIInChI=1S/C13H16N2O2S/c16-18(17)12-8-4-3-7-11(12)13(14-18)15-9-5-1-2-6-10-15/h3-4,7-8H,1-2,5-6,9-10H2
InChIKeyXRMSASBXSGVRLP-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.01
Rot. Bonds

About 3-(azepan-1-yl)-1,2-benzothiazole 1,1-dioxide

3-(azepan-1-yl)-1,2-benzothiazole 1,1-dioxide (PubChem CID 535203) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-(azepan-1-yl)-1,2-benzothiazole 1,1-dioxide
PubChem CID535203
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-(azepan-1-yl)-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CCCCCC2)c2ccccc21
InChIInChI=1S/C13H16N2O2S/c16-18(17)12-8-4-3-7-11(12)13(14-18)15-9-5-1-2-6-10-15/h3-4,7-8H,1-2,5-6,9-10H2
InChIKeyXRMSASBXSGVRLP-UHFFFAOYSA-N
XLogP2.01
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Piperazin-1-yl)-1,2-benzothiazole-1,1-dione
CID 695718
1,2-Benzisothiazole, 3-(1-pyrrolidinyl)-, 1,1-dioxide
CID 171275
N,N-diethyl-N'-[(4-fluorophenyl)sulfonyl]benzenecarboximidamide
CID 5843125
N-methyl-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine;hydrochloride
CID 16188325
N'-(1,1-dioxido-1,2-benzisothiazol-3-yl)-N,N'-diethyl-4-methylbenzenesulfonohydrazide
CID 4164035
3-(4-Benzyl-piperazin-1-yl)-benzo[d]isothiazole 1,1-dioxide
CID 648547
3-Morpholin-4-yl-benzo[d]isothiazole 1,1-dioxide
CID 433486
3-Dimethylamino-psi-saccharin
CID 64793
3-{bis[2-(allyloxy)ethyl]amino}-1H-1,2-benzisothiazole-1,1-dione
CID 1813803
3-[1-(1,1-Dioxido-1,2-benzisothiazol-3-yl)hydrazino]propanenitrile
CID 3141847
(E)-N,N-Diethyl-N'-(4-methylbenzenesulfonyl)benzenecarboximidamide
CID 5727124
N,N-dimethyl-N'-(2-methylphenyl)sulfonylbenzenecarboximidamide
CID 5901383

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-(azepan-1-yl)-1,2-benzothiazole 1,1-dioxide (CID 535203) is 3-(azepan-1-yl)-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-(azepan-1-yl)-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-(azepan-1-yl)-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(N2CCCCCC2)c2ccccc21.
What is the InChIKey of 3-(azepan-1-yl)-1,2-benzothiazole 1,1-dioxide?
The InChIKey is XRMSASBXSGVRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c16-18(17)12-8-4-3-7-11(12)13(14-18)15-9-5-1-2-6-10-15/h3-4,7-8H,1-2,5-6,9-10H2.
What are the key properties of 3-(azepan-1-yl)-1,2-benzothiazole 1,1-dioxide?
3-(azepan-1-yl)-1,2-benzothiazole 1,1-dioxide has a molecular weight of 264.35 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 535203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).