N-[3-(aminomethyl)phenyl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine

C15H15N3O2S — CID 62970992

IUPACN-[3-(aminomethyl)phenyl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCN(C1=NS(=O)(=O)c2ccccc21)c1cccc(CN)c1
InChIInChI=1S/C15H15N3O2S/c1-18(12-6-4-5-11(9-12)10-16)15-13-7-2-3-8-14(13)21(19,20)17-15/h2-9H,10,16H2,1H3
InChIKeyOOWCFSNPKXXROF-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.73
Rot. Bonds2

About N-[3-(aminomethyl)phenyl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine

N-[3-(aminomethyl)phenyl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 62970992) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-[3-(aminomethyl)phenyl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[3-(aminomethyl)phenyl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID62970992
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC NameN-[3-(aminomethyl)phenyl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCN(C1=NS(=O)(=O)c2ccccc21)c1cccc(CN)c1
InChIInChI=1S/C15H15N3O2S/c1-18(12-6-4-5-11(9-12)10-16)15-13-7-2-3-8-14(13)21(19,20)17-15/h2-9H,10,16H2,1H3
InChIKeyOOWCFSNPKXXROF-UHFFFAOYSA-N
XLogP1.73
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-{(E)-[2-(1,1-dioxido-1,2-benzothiazol-3-yl)-2-methylhydrazinylidene]methyl}-N,N-dimethylaniline
CID 9613320
4-[1-(2-Methylphenyl)-4,5-dihydroimidazol-2-yl]benzenesulfonamide
CID 145951654
3-(1,2,3,4-Tetrahydroquinolyl)benzo[d]1,2-thiazole-1,1-dione
CID 683338
N-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine 1,1-dioxide
CID 2220129
4-[2-(4-Fluorophenyl)-4,5-dihydroimidazol-1-yl]benzenesulfonamide
CID 118710106
1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine
CID 686902
3-((2-(Pyrrolidin-1-yl)phenyl)amino)benzo[d]isothiazole 1,1-dioxide
CID 4905675
(1,1-Dioxo-1H-1lambda*6*-benzo[d]isothiazol-3-yl)-o-tolyl-amine
CID 730903
N,N-diethyl-4-(1-imino-2,3-dihydro-1H-isoindol-2-yl)benzene-1-sulfonamide
CID 3827105
4-(1-Phenyl-4,5-dihydroimidazol-2-yl)benzenesulfonamide
CID 145951463
4-[1-(4-Fluorophenyl)-4,5-dihydroimidazol-2-yl]benzenesulfonamide
CID 145956347
N-[3-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine 1,1-dioxide
CID 716638

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)phenyl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-[3-(aminomethyl)phenyl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine (CID 62970992) is N-[3-(aminomethyl)phenyl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[3-(aminomethyl)phenyl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[3-(aminomethyl)phenyl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine is CN(C1=NS(=O)(=O)c2ccccc21)c1cccc(CN)c1.
What is the InChIKey of N-[3-(aminomethyl)phenyl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is OOWCFSNPKXXROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-18(12-6-4-5-11(9-12)10-16)15-13-7-2-3-8-14(13)21(19,20)17-15/h2-9H,10,16H2,1H3.
What are the key properties of N-[3-(aminomethyl)phenyl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
N-[3-(aminomethyl)phenyl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 301.37 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)phenyl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 62970992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).