N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-2-methylbenzamide

C25H32N4O3S — CID 13155035

IUPACN-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-2-methylbenzamide
SMILES[H]/N=C1\N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)c2ccccc2C)cc1
InChIInChI=1S/C25H32N4O3S/c1-19-7-5-6-10-23(19)24(30)27-16-15-20-11-13-22(14-12-20)33(31,32)29-18-17-28(25(29)26)21-8-3-2-4-9-21/h5-7,10-14,21,26H,2-4,8-9,15-18H2,1H3,(H,27,30)/b26-25+
InChIKeyPUHNUKMLUBDDFO-OCEACIFDSA-N
MW468.62 g/mol
LogP3.54
Rot. Bonds7

About N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-2-methylbenzamide

N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-2-methylbenzamide (PubChem CID 13155035) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-2-methylbenzamide
PubChem CID13155035
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC NameN-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-2-methylbenzamide
SMILES[H]/N=C1\N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)c2ccccc2C)cc1
InChIInChI=1S/C25H32N4O3S/c1-19-7-5-6-10-23(19)24(30)27-16-15-20-11-13-22(14-12-20)33(31,32)29-18-17-28(25(29)26)21-8-3-2-4-9-21/h5-7,10-14,21,26H,2-4,8-9,15-18H2,1H3,(H,27,30)/b26-25+
InChIKeyPUHNUKMLUBDDFO-OCEACIFDSA-N
XLogP3.54
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiophene-2-carboxamide
CID 13155046
N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-4-methoxybenzamide
CID 13155039
N-[2-[4-(3-cyclopentyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-1-methylcyclohexane-1-carboxamide
CID 159621088
1-butyl-3-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiourea
CID 13147604
(E)-N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]but-2-en-1-amine;hydrochloride
CID 20836383
N-[2-[4-[2-imino-3-(2-methylcyclohexyl)imidazolidin-1-yl]sulfonylphenyl]ethyl]-3,4-dimethoxybenzamide
CID 163919906
N-[2-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]acetamide
CID 163606352
N-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]acetamide
CID 154085320
N-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]pentanamide
CID 154093984
2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
CID 16889214
2-methyl-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]benzamide
CID 46651326
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-2-methylbenzamide
CID 29195358

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-2-methylbenzamide?
The IUPAC name of N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-2-methylbenzamide (CID 13155035) is N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-2-methylbenzamide.
What is the SMILES notation for N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-2-methylbenzamide?
The canonical SMILES for N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-2-methylbenzamide is [H]/N=C1\N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)c2ccccc2C)cc1.
What is the InChIKey of N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-2-methylbenzamide?
The InChIKey is PUHNUKMLUBDDFO-OCEACIFDSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-19-7-5-6-10-23(19)24(30)27-16-15-20-11-13-22(14-12-20)33(31,32)29-18-17-28(25(29)26)21-8-3-2-4-9-21/h5-7,10-14,21,26H,2-4,8-9,15-18H2,1H3,(H,27,30)/b26-25+.
What are the key properties of N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-2-methylbenzamide?
N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-2-methylbenzamide has a molecular weight of 468.62 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 13155035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).