3-(1,3-benzothiazol-2-ylmethylsulfonyl)aniline

C14H12N2O2S2 — CID 104632556

IUPAC3-(1,3-benzothiazol-2-ylmethylsulfonyl)aniline
SMILESNc1cccc(S(=O)(=O)Cc2nc3ccccc3s2)c1
InChIInChI=1S/C14H12N2O2S2/c15-10-4-3-5-11(8-10)20(17,18)9-14-16-12-6-1-2-7-13(12)19-14/h1-8H,9,15H2
InChIKeyMIFIIGCMNAFOND-UHFFFAOYSA-N
MW304.40 g/mol
LogP2.85
Rot. Bonds3

About 3-(1,3-benzothiazol-2-ylmethylsulfonyl)aniline

3-(1,3-benzothiazol-2-ylmethylsulfonyl)aniline (PubChem CID 104632556) has the molecular formula C14H12N2O2S2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethylsulfonyl)aniline
PubChem CID104632556
Molecular FormulaC14H12N2O2S2
Molecular Weight304.40 g/mol
Exact Mass304.03
IUPAC Name3-(1,3-benzothiazol-2-ylmethylsulfonyl)aniline
SMILESNc1cccc(S(=O)(=O)Cc2nc3ccccc3s2)c1
InChIInChI=1S/C14H12N2O2S2/c15-10-4-3-5-11(8-10)20(17,18)9-14-16-12-6-1-2-7-13(12)19-14/h1-8H,9,15H2
InChIKeyMIFIIGCMNAFOND-UHFFFAOYSA-N
XLogP2.85
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzothiazol-2-ylmethanesulfonamide
CID 79818870
4-(1,3-benzothiazol-2-ylmethylsulfonyl)pyridin-3-amine
CID 104631686
2-ethyl-1,3-benzothiazole
CID 123878265
2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole
CID 56955628
3-[[1,3-benzothiazol-2-ylmethyl(ethyl)amino]methyl]aniline
CID 104631257
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843
1-(1,3-benzothiazol-2-yl)-3-methylsulfonylbutan-2-amine
CID 104520110
6-(benzenesulfonylmethyl)-1,3-benzothiazol-2-amine
CID 20983952
methyl 2-(1,3-benzothiazol-2-ylmethylsulfonyl)acetate
CID 102543994
N-(1,3-benzothiazol-2-ylmethyl)methanesulfonamide
CID 60681450
2-[(3-aminophenyl)sulfonylmethyl]benzamide
CID 81180661
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-chloroaniline
CID 104631200

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethylsulfonyl)aniline?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethylsulfonyl)aniline (CID 104632556) is 3-(1,3-benzothiazol-2-ylmethylsulfonyl)aniline.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethylsulfonyl)aniline?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethylsulfonyl)aniline is Nc1cccc(S(=O)(=O)Cc2nc3ccccc3s2)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethylsulfonyl)aniline?
The InChIKey is MIFIIGCMNAFOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S2/c15-10-4-3-5-11(8-10)20(17,18)9-14-16-12-6-1-2-7-13(12)19-14/h1-8H,9,15H2.
What are the key properties of 3-(1,3-benzothiazol-2-ylmethylsulfonyl)aniline?
3-(1,3-benzothiazol-2-ylmethylsulfonyl)aniline has a molecular weight of 304.40 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethylsulfonyl)aniline is sourced from PubChem (CID 104632556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).