2-(3-methyl-N-methylsulfonylanilino)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide

C17H22N4O3S — CID 46987196

IUPAC2-(3-methyl-N-methylsulfonylanilino)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide
SMILESCc1cccc(N(CC(=O)NCc2n[nH]c3c2CCC3)S(C)(=O)=O)c1
InChIInChI=1S/C17H22N4O3S/c1-12-5-3-6-13(9-12)21(25(2,23)24)11-17(22)18-10-16-14-7-4-8-15(14)19-20-16/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyFFAFDKWYSTYPMD-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.29
Rot. Bonds6

About 2-(3-methyl-N-methylsulfonylanilino)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide

2-(3-methyl-N-methylsulfonylanilino)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide (PubChem CID 46987196) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-(3-methyl-N-methylsulfonylanilino)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(3-methyl-N-methylsulfonylanilino)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide
PubChem CID46987196
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name2-(3-methyl-N-methylsulfonylanilino)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide
SMILESCc1cccc(N(CC(=O)NCc2n[nH]c3c2CCC3)S(C)(=O)=O)c1
InChIInChI=1S/C17H22N4O3S/c1-12-5-3-6-13(9-12)21(25(2,23)24)11-17(22)18-10-16-14-7-4-8-15(14)19-20-16/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyFFAFDKWYSTYPMD-UHFFFAOYSA-N
XLogP1.29
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methyl-N-methylsulfonylanilino)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide
CID 137196590
N-[(4-fluorophenyl)methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 28635475
2-(3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1144931
2-(3-methyl-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)acetamide
CID 6493657
N-(2-cyclohexylsulfanylethyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 126032115
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 43876048
N-(3-cyclopentyloxypropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 30217888
N-(3-cyclohexylsulfanylpropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 30217868
2-(3-methyl-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126031898
2-(3-methyl-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)acetamide
CID 6494051
N-(4-chloro-2-methylphenyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 51342537
2-(3-acetyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 2971946

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-N-methylsulfonylanilino)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide?
The IUPAC name of 2-(3-methyl-N-methylsulfonylanilino)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide (CID 46987196) is 2-(3-methyl-N-methylsulfonylanilino)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(3-methyl-N-methylsulfonylanilino)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide?
The canonical SMILES for 2-(3-methyl-N-methylsulfonylanilino)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide is Cc1cccc(N(CC(=O)NCc2n[nH]c3c2CCC3)S(C)(=O)=O)c1.
What is the InChIKey of 2-(3-methyl-N-methylsulfonylanilino)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide?
The InChIKey is FFAFDKWYSTYPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-12-5-3-6-13(9-12)21(25(2,23)24)11-17(22)18-10-16-14-7-4-8-15(14)19-20-16/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H,18,22)(H,19,20).
What are the key properties of 2-(3-methyl-N-methylsulfonylanilino)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide?
2-(3-methyl-N-methylsulfonylanilino)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide has a molecular weight of 362.46 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-N-methylsulfonylanilino)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide is sourced from PubChem (CID 46987196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).