N-(2-aminoethyl)-N-methyl-1-oxo-1,3-benzothiazole-7-sulfonamide

C10H13N3O3S2 — CID 139930843

IUPACN-(2-aminoethyl)-N-methyl-1-oxo-1,3-benzothiazole-7-sulfonamide
SMILESCN(CCN)S(=O)(=O)c1cccc2c1S(=O)C=N2
InChIInChI=1S/C10H13N3O3S2/c1-13(6-5-11)18(15,16)9-4-2-3-8-10(9)17(14)7-12-8/h2-4,7H,5-6,11H2,1H3
InChIKeyVHICKXNBJQCASU-UHFFFAOYSA-N
MW287.37 g/mol
LogP0.05
Rot. Bonds4

About N-(2-aminoethyl)-N-methyl-1-oxo-1,3-benzothiazole-7-sulfonamide

N-(2-aminoethyl)-N-methyl-1-oxo-1,3-benzothiazole-7-sulfonamide (PubChem CID 139930843) has the molecular formula C10H13N3O3S2 and a molecular weight of 287.37 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-methyl-1-oxo-1,3-benzothiazole-7-sulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-methyl-1-oxo-1,3-benzothiazole-7-sulfonamide
PubChem CID139930843
Molecular FormulaC10H13N3O3S2
Molecular Weight287.37 g/mol
Exact Mass287.04
IUPAC NameN-(2-aminoethyl)-N-methyl-1-oxo-1,3-benzothiazole-7-sulfonamide
SMILESCN(CCN)S(=O)(=O)c1cccc2c1S(=O)C=N2
InChIInChI=1S/C10H13N3O3S2/c1-13(6-5-11)18(15,16)9-4-2-3-8-10(9)17(14)7-12-8/h2-4,7H,5-6,11H2,1H3
InChIKeyVHICKXNBJQCASU-UHFFFAOYSA-N
XLogP0.05
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-N-methylnaphthalene-1-sulfonamide;hydrochloride
CID 174226998
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CID 62688610
N-(3-aminopropyl)-N-methylnaphthalene-1-sulfonamide
CID 115752504
N-(2-aminoethyl)-4-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 62686438
2-amino-3-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112656609
3-amino-N-(5-hydroxypentyl)-N,2-dimethylbenzenesulfonamide
CID 107197542
N-(2-aminoethyl)-N,3-dimethylbenzenesulfonamide
CID 28707580
N-(3-bromopropyl)-N,2-dimethyl-3-(trifluoromethyl)benzenesulfonamide
CID 106441691
3-amino-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 61114369
N-(2-bromoethyl)-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 80669105
2-amino-3-fluoro-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide
CID 114230052
N-(2-aminoethyl)-N,4-dimethylbenzenesulfonamide
CID 10376490

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-methyl-1-oxo-1,3-benzothiazole-7-sulfonamide?
The IUPAC name of N-(2-aminoethyl)-N-methyl-1-oxo-1,3-benzothiazole-7-sulfonamide (CID 139930843) is N-(2-aminoethyl)-N-methyl-1-oxo-1,3-benzothiazole-7-sulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-N-methyl-1-oxo-1,3-benzothiazole-7-sulfonamide?
The canonical SMILES for N-(2-aminoethyl)-N-methyl-1-oxo-1,3-benzothiazole-7-sulfonamide is CN(CCN)S(=O)(=O)c1cccc2c1S(=O)C=N2.
What is the InChIKey of N-(2-aminoethyl)-N-methyl-1-oxo-1,3-benzothiazole-7-sulfonamide?
The InChIKey is VHICKXNBJQCASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S2/c1-13(6-5-11)18(15,16)9-4-2-3-8-10(9)17(14)7-12-8/h2-4,7H,5-6,11H2,1H3.
What are the key properties of N-(2-aminoethyl)-N-methyl-1-oxo-1,3-benzothiazole-7-sulfonamide?
N-(2-aminoethyl)-N-methyl-1-oxo-1,3-benzothiazole-7-sulfonamide has a molecular weight of 287.37 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-methyl-1-oxo-1,3-benzothiazole-7-sulfonamide is sourced from PubChem (CID 139930843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).