1-ethyl-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide

C14H20N4O2S2 — CID 22201668

IUPAC1-ethyl-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)Nc2nc3c(s2)CC(C)CC3)c(C)n1
InChIInChI=1S/C14H20N4O2S2/c1-4-18-8-13(10(3)16-18)22(19,20)17-14-15-11-6-5-9(2)7-12(11)21-14/h8-9H,4-7H2,1-3H3,(H,15,17)
InChIKeyZQALEGVPKWRWER-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.59
Rot. Bonds4

About 1-ethyl-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide

1-ethyl-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide (PubChem CID 22201668) has the molecular formula C14H20N4O2S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-ethyl-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-ethyl-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide
PubChem CID22201668
Molecular FormulaC14H20N4O2S2
Molecular Weight340.47 g/mol
Exact Mass340.10
IUPAC Name1-ethyl-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)Nc2nc3c(s2)CC(C)CC3)c(C)n1
InChIInChI=1S/C14H20N4O2S2/c1-4-18-8-13(10(3)16-18)22(19,20)17-14-15-11-6-5-9(2)7-12(11)21-14/h8-9H,4-7H2,1-3H3,(H,15,17)
InChIKeyZQALEGVPKWRWER-UHFFFAOYSA-N
XLogP2.59
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
The IUPAC name of 1-ethyl-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide (CID 22201668) is 1-ethyl-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide.
What is the SMILES notation for 1-ethyl-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
The canonical SMILES for 1-ethyl-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide is CCn1cc(S(=O)(=O)Nc2nc3c(s2)CC(C)CC3)c(C)n1.
What is the InChIKey of 1-ethyl-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
The InChIKey is ZQALEGVPKWRWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S2/c1-4-18-8-13(10(3)16-18)22(19,20)17-14-15-11-6-5-9(2)7-12(11)21-14/h8-9H,4-7H2,1-3H3,(H,15,17).
What are the key properties of 1-ethyl-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
1-ethyl-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide has a molecular weight of 340.47 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide is sourced from PubChem (CID 22201668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).