3-(4-ethylphenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide

C20H22N4O3S2 — CID 92589153

IUPAC3-(4-ethylphenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide
SMILESCCc1ccc(S(=O)(=O)CCC(=O)Nc2nc3c(s2)CCc2c-3cnn2C)cc1
InChIInChI=1S/C20H22N4O3S2/c1-3-13-4-6-14(7-5-13)29(26,27)11-10-18(25)22-20-23-19-15-12-21-24(2)16(15)8-9-17(19)28-20/h4-7,12H,3,8-11H2,1-2H3,(H,22,23,25)
InChIKeyZUWZEPZKUCLLHT-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.01
Rot. Bonds6

About 3-(4-ethylphenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide

3-(4-ethylphenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide (PubChem CID 92589153) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 3-(4-ethylphenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(4-ethylphenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide
PubChem CID92589153
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name3-(4-ethylphenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide
SMILESCCc1ccc(S(=O)(=O)CCC(=O)Nc2nc3c(s2)CCc2c-3cnn2C)cc1
InChIInChI=1S/C20H22N4O3S2/c1-3-13-4-6-14(7-5-13)29(26,27)11-10-18(25)22-20-23-19-15-12-21-24(2)16(15)8-9-17(19)28-20/h4-7,12H,3,8-11H2,1-2H3,(H,22,23,25)
InChIKeyZUWZEPZKUCLLHT-UHFFFAOYSA-N
XLogP3.01
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-methoxyphenyl)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)acetamide
CID 16677397
(2S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-2-(4-methylphenyl)propanamide
CID 51585052
(2S)-2-(3,5-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide
CID 51502980
(2R)-2-(3,5-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide
CID 51502979
N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 46965435
(2S)-2-(2,4-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide
CID 51584978
3-(benzenesulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 5310254
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 16552582
(3S)-1-[(2S)-1-methoxypropan-2-yl]-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 51499345
(3S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
CID 51502969
3-(benzenesulfonyl)-N-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)propanamide
CID 90532543
ethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 41323784

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(4-ethylphenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide (CID 92589153) is 3-(4-ethylphenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(4-ethylphenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(4-ethylphenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide is CCc1ccc(S(=O)(=O)CCC(=O)Nc2nc3c(s2)CCc2c-3cnn2C)cc1.
What is the InChIKey of 3-(4-ethylphenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide?
The InChIKey is ZUWZEPZKUCLLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-3-13-4-6-14(7-5-13)29(26,27)11-10-18(25)22-20-23-19-15-12-21-24(2)16(15)8-9-17(19)28-20/h4-7,12H,3,8-11H2,1-2H3,(H,22,23,25).
What are the key properties of 3-(4-ethylphenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide?
3-(4-ethylphenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide has a molecular weight of 430.56 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide is sourced from PubChem (CID 92589153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).