N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-4-sulfonamide

C13H14N4O2S2 — CID 71866461

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCc2nc3ccccc3s2)cn1
InChIInChI=1S/C13H14N4O2S2/c1-17-9-10(8-14-17)21(18,19)15-7-6-13-16-11-4-2-3-5-12(11)20-13/h2-5,8-9,15H,6-7H2,1H3
InChIKeyBZOGOHBFCFGDKA-UHFFFAOYSA-N
MW322.42 g/mol
LogP1.55
Rot. Bonds5

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-4-sulfonamide

N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 71866461) has the molecular formula C13H14N4O2S2 and a molecular weight of 322.42 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-4-sulfonamide
PubChem CID71866461
Molecular FormulaC13H14N4O2S2
Molecular Weight322.42 g/mol
Exact Mass322.06
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCc2nc3ccccc3s2)cn1
InChIInChI=1S/C13H14N4O2S2/c1-17-9-10(8-14-17)21(18,19)15-7-6-13-16-11-4-2-3-5-12(11)20-13/h2-5,8-9,15H,6-7H2,1H3
InChIKeyBZOGOHBFCFGDKA-UHFFFAOYSA-N
XLogP1.55
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 78809854
N-[2-(1,3-benzothiazol-2-yl)ethyl]naphthalene-2-sulfonamide
CID 9190734
N-[2-(1,3-benzothiazol-2-yl)ethyl]thiophene-2-sulfonamide
CID 9190738
1-methyl-N-[2-(quinolin-2-ylamino)ethyl]pyrazole-4-sulfonamide
CID 56793271
N-(1,3-benzothiazol-2-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 80688664
4-[2-(1,3-benzothiazol-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 167952980
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 78845500
N-(2-chloroethyl)-1-methylpyrazole-4-sulfonamide
CID 62062630
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 118770019
N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 47235671
N-[2-(furan-3-yl)ethyl]-1-methylpyrazole-4-sulfonamide
CID 71807049
N-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]-1-methylpyrazole-4-sulfonamide
CID 127377679

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-4-sulfonamide (CID 71866461) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCCc2nc3ccccc3s2)cn1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is BZOGOHBFCFGDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S2/c1-17-9-10(8-14-17)21(18,19)15-7-6-13-16-11-4-2-3-5-12(11)20-13/h2-5,8-9,15H,6-7H2,1H3.
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-4-sulfonamide?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 322.42 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 71866461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).