2-chloro-N-[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]-1,3-benzothiazole-5-sulfonamide

C13H11ClF2N4O2S2 — CID 167771493

IUPAC2-chloro-N-[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]-1,3-benzothiazole-5-sulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc3sc(Cl)nc3c2)c(C(F)F)nn1C
InChIInChI=1S/C13H11ClF2N4O2S2/c1-6-10(11(12(15)16)18-20(6)2)19-24(21,22)7-3-4-9-8(5-7)17-13(14)23-9/h3-5,12,19H,1-2H3
InChIKeyLKOMOJWJNCQYFC-UHFFFAOYSA-N
MW392.84 g/mol
LogP3.73
Rot. Bonds4

About 2-chloro-N-[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]-1,3-benzothiazole-5-sulfonamide

2-chloro-N-[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]-1,3-benzothiazole-5-sulfonamide (PubChem CID 167771493) has the molecular formula C13H11ClF2N4O2S2 and a molecular weight of 392.84 g/mol. Its IUPAC name is 2-chloro-N-[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]-1,3-benzothiazole-5-sulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]-1,3-benzothiazole-5-sulfonamide
PubChem CID167771493
Molecular FormulaC13H11ClF2N4O2S2
Molecular Weight392.84 g/mol
Exact Mass392.00
IUPAC Name2-chloro-N-[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]-1,3-benzothiazole-5-sulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc3sc(Cl)nc3c2)c(C(F)F)nn1C
InChIInChI=1S/C13H11ClF2N4O2S2/c1-6-10(11(12(15)16)18-20(6)2)19-24(21,22)7-3-4-9-8(5-7)17-13(14)23-9/h3-5,12,19H,1-2H3
InChIKeyLKOMOJWJNCQYFC-UHFFFAOYSA-N
XLogP3.73
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]-1,3-benzothiazole-5-sulfonamide?
The IUPAC name of 2-chloro-N-[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]-1,3-benzothiazole-5-sulfonamide (CID 167771493) is 2-chloro-N-[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]-1,3-benzothiazole-5-sulfonamide.
What is the SMILES notation for 2-chloro-N-[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]-1,3-benzothiazole-5-sulfonamide?
The canonical SMILES for 2-chloro-N-[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]-1,3-benzothiazole-5-sulfonamide is Cc1c(NS(=O)(=O)c2ccc3sc(Cl)nc3c2)c(C(F)F)nn1C.
What is the InChIKey of 2-chloro-N-[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]-1,3-benzothiazole-5-sulfonamide?
The InChIKey is LKOMOJWJNCQYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N4O2S2/c1-6-10(11(12(15)16)18-20(6)2)19-24(21,22)7-3-4-9-8(5-7)17-13(14)23-9/h3-5,12,19H,1-2H3.
What are the key properties of 2-chloro-N-[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]-1,3-benzothiazole-5-sulfonamide?
2-chloro-N-[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]-1,3-benzothiazole-5-sulfonamide has a molecular weight of 392.84 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]-1,3-benzothiazole-5-sulfonamide is sourced from PubChem (CID 167771493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).