1-(2-aminoethyl)-N-(1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide

C12H13N5O2S2 — CID 106089376

IUPAC1-(2-aminoethyl)-N-(1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide
SMILESNCCn1cc(S(=O)(=O)Nc2ccc3ncsc3c2)cn1
InChIInChI=1S/C12H13N5O2S2/c13-3-4-17-7-10(6-15-17)21(18,19)16-9-1-2-11-12(5-9)20-8-14-11/h1-2,5-8,16H,3-4,13H2
InChIKeyANBKBMKQOUQGEC-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.25
Rot. Bonds5

About 1-(2-aminoethyl)-N-(1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide

1-(2-aminoethyl)-N-(1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide (PubChem CID 106089376) has the molecular formula C12H13N5O2S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-(1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-(1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide
PubChem CID106089376
Molecular FormulaC12H13N5O2S2
Molecular Weight323.40 g/mol
Exact Mass323.05
IUPAC Name1-(2-aminoethyl)-N-(1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide
SMILESNCCn1cc(S(=O)(=O)Nc2ccc3ncsc3c2)cn1
InChIInChI=1S/C12H13N5O2S2/c13-3-4-17-7-10(6-15-17)21(18,19)16-9-1-2-11-12(5-9)20-8-14-11/h1-2,5-8,16H,3-4,13H2
InChIKeyANBKBMKQOUQGEC-UHFFFAOYSA-N
XLogP1.25
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(2-aminoethyl)-N-(1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US8754233, 2-(1H-Pyrazol-4-yl)-benzothiazole-6-sulfonic acid amide
CID 66768471
N-(3-(Benzo[d]thiazol-2-yl)thiophen-2-yl)-4-(1H-pyrazol-1-yl)benzenesulfonamide
CID 45271341
US10807974, Example 117
CID 138648493
N-(1,3-benzothiazol-6-yl)benzenesulfonamide
CID 3346093
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-5-methyl-1-phenylpyrazole-4-sulfonamide
CID 45267963
5-methyl-1-phenyl-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrazole-4-sulfonamide
CID 2738772
2-(1-Methylpyrazol-3-yl)-1,3-benzothiazole
CID 2740137
1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1H-pyrazole-4-sulfonamide
CID 17375892
(2S)-1-(1,3-benzothiazol-2-yl)-N-(3-pyrazol-1-ylpropyl)propan-2-amine
CID 97229652
N-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 99842487
2-[5-(1,3-Thiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 17895760
4-[5-(1,3-Thiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315559

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-(1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide?
The IUPAC name of 1-(2-aminoethyl)-N-(1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide (CID 106089376) is 1-(2-aminoethyl)-N-(1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-(1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide?
The canonical SMILES for 1-(2-aminoethyl)-N-(1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide is NCCn1cc(S(=O)(=O)Nc2ccc3ncsc3c2)cn1.
What is the InChIKey of 1-(2-aminoethyl)-N-(1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide?
The InChIKey is ANBKBMKQOUQGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S2/c13-3-4-17-7-10(6-15-17)21(18,19)16-9-1-2-11-12(5-9)20-8-14-11/h1-2,5-8,16H,3-4,13H2.
What are the key properties of 1-(2-aminoethyl)-N-(1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide?
1-(2-aminoethyl)-N-(1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide has a molecular weight of 323.40 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-(1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide is sourced from PubChem (CID 106089376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).