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

C15H18N4O4S3 — CID 50839674

IUPAC1-ethyl-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide
SMILESCCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cnn(CC)c3)cc2s1
InChIInChI=1S/C15H18N4O4S3/c1-3-7-25(20,21)15-17-13-6-5-11(8-14(13)24-15)18-26(22,23)12-9-16-19(4-2)10-12/h5-6,8-10,18H,3-4,7H2,1-2H3
InChIKeyCWMRMVQACGEJSG-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.50
Rot. Bonds7

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

1-ethyl-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide (PubChem CID 50839674) has the molecular formula C15H18N4O4S3 and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-ethyl-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-ethyl-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide
PubChem CID50839674
Molecular FormulaC15H18N4O4S3
Molecular Weight414.53 g/mol
Exact Mass414.05
IUPAC Name1-ethyl-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide
SMILESCCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cnn(CC)c3)cc2s1
InChIInChI=1S/C15H18N4O4S3/c1-3-7-25(20,21)15-17-13-6-5-11(8-14(13)24-15)18-26(22,23)12-9-16-19(4-2)10-12/h5-6,8-10,18H,3-4,7H2,1-2H3
InChIKeyCWMRMVQACGEJSG-UHFFFAOYSA-N
XLogP2.50
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide?
The IUPAC name of 1-ethyl-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide (CID 50839674) is 1-ethyl-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide.
What is the SMILES notation for 1-ethyl-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide?
The canonical SMILES for 1-ethyl-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide is CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cnn(CC)c3)cc2s1.
What is the InChIKey of 1-ethyl-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide?
The InChIKey is CWMRMVQACGEJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S3/c1-3-7-25(20,21)15-17-13-6-5-11(8-14(13)24-15)18-26(22,23)12-9-16-19(4-2)10-12/h5-6,8-10,18H,3-4,7H2,1-2H3.
What are the key properties of 1-ethyl-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide?
1-ethyl-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide has a molecular weight of 414.53 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide is sourced from PubChem (CID 50839674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).