5-cyclohexylimino-3,3-dimethyl-1-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)pyrrolidin-2-one

C24H36N4O3S — CID 122659506

IUPAC5-cyclohexylimino-3,3-dimethyl-1-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C(C)(C)C(N3CCN(C)CC3)/C2=N\C2CCCCC2)cc1
InChIInChI=1S/C24H36N4O3S/c1-18-10-12-20(13-11-18)32(30,31)28-22(25-19-8-6-5-7-9-19)21(24(2,3)23(28)29)27-16-14-26(4)15-17-27/h10-13,19,21H,5-9,14-17H2,1-4H3/b25-22+
InChIKeyHMHKYVDKOZMVGN-YYDJUVGSSA-N
MW460.64 g/mol
LogP2.90
Rot. Bonds4

About 5-cyclohexylimino-3,3-dimethyl-1-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)pyrrolidin-2-one

5-cyclohexylimino-3,3-dimethyl-1-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)pyrrolidin-2-one (PubChem CID 122659506) has the molecular formula C24H36N4O3S and a molecular weight of 460.64 g/mol. Its IUPAC name is 5-cyclohexylimino-3,3-dimethyl-1-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-cyclohexylimino-3,3-dimethyl-1-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)pyrrolidin-2-one
PubChem CID122659506
Molecular FormulaC24H36N4O3S
Molecular Weight460.64 g/mol
Exact Mass460.25
IUPAC Name5-cyclohexylimino-3,3-dimethyl-1-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C(C)(C)C(N3CCN(C)CC3)/C2=N\C2CCCCC2)cc1
InChIInChI=1S/C24H36N4O3S/c1-18-10-12-20(13-11-18)32(30,31)28-22(25-19-8-6-5-7-9-19)21(24(2,3)23(28)29)27-16-14-26(4)15-17-27/h10-13,19,21H,5-9,14-17H2,1-4H3/b25-22+
InChIKeyHMHKYVDKOZMVGN-YYDJUVGSSA-N
XLogP2.90
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexylimino-3,3-dimethyl-1-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)pyrrolidin-2-one?
The IUPAC name of 5-cyclohexylimino-3,3-dimethyl-1-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)pyrrolidin-2-one (CID 122659506) is 5-cyclohexylimino-3,3-dimethyl-1-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)pyrrolidin-2-one.
What is the SMILES notation for 5-cyclohexylimino-3,3-dimethyl-1-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)pyrrolidin-2-one?
The canonical SMILES for 5-cyclohexylimino-3,3-dimethyl-1-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)pyrrolidin-2-one is Cc1ccc(S(=O)(=O)N2C(=O)C(C)(C)C(N3CCN(C)CC3)/C2=N\C2CCCCC2)cc1.
What is the InChIKey of 5-cyclohexylimino-3,3-dimethyl-1-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)pyrrolidin-2-one?
The InChIKey is HMHKYVDKOZMVGN-YYDJUVGSSA-N. The full InChI is InChI=1S/C24H36N4O3S/c1-18-10-12-20(13-11-18)32(30,31)28-22(25-19-8-6-5-7-9-19)21(24(2,3)23(28)29)27-16-14-26(4)15-17-27/h10-13,19,21H,5-9,14-17H2,1-4H3/b25-22+.
What are the key properties of 5-cyclohexylimino-3,3-dimethyl-1-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)pyrrolidin-2-one?
5-cyclohexylimino-3,3-dimethyl-1-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)pyrrolidin-2-one has a molecular weight of 460.64 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexylimino-3,3-dimethyl-1-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 122659506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).