2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide

C25H30N4O3S2 — CID 55863712

IUPAC2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide
SMILESCSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NCc1nn(-c2ccccc2)c2c1CCC2
InChIInChI=1S/C25H30N4O3S2/c1-18-11-13-20(14-12-18)34(31,32)28-22(15-16-33-2)25(30)26-17-23-21-9-6-10-24(21)29(27-23)19-7-4-3-5-8-19/h3-5,7-8,11-14,22,28H,6,9-10,15-17H2,1-2H3,(H,26,30)
InChIKeyOXRUHRIMYLXCCP-UHFFFAOYSA-N
MW498.67 g/mol
LogP3.39
Rot. Bonds10

About 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide

2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide (PubChem CID 55863712) has the molecular formula C25H30N4O3S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide
PubChem CID55863712
Molecular FormulaC25H30N4O3S2
Molecular Weight498.67 g/mol
Exact Mass498.18
IUPAC Name2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide
SMILESCSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NCc1nn(-c2ccccc2)c2c1CCC2
InChIInChI=1S/C25H30N4O3S2/c1-18-11-13-20(14-12-18)34(31,32)28-22(15-16-33-2)25(30)26-17-23-21-9-6-10-24(21)29(27-23)19-7-4-3-5-8-19/h3-5,7-8,11-14,22,28H,6,9-10,15-17H2,1-2H3,(H,26,30)
InChIKeyOXRUHRIMYLXCCP-UHFFFAOYSA-N
XLogP3.39
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide (CID 55863712) is 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide is CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NCc1nn(-c2ccccc2)c2c1CCC2.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide?
The InChIKey is OXRUHRIMYLXCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S2/c1-18-11-13-20(14-12-18)34(31,32)28-22(15-16-33-2)25(30)26-17-23-21-9-6-10-24(21)29(27-23)19-7-4-3-5-8-19/h3-5,7-8,11-14,22,28H,6,9-10,15-17H2,1-2H3,(H,26,30).
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide?
2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide has a molecular weight of 498.67 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide is sourced from PubChem (CID 55863712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).