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

C22H28N4O3S2 — CID 13155046

IUPACN-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiophene-2-carboxamide
SMILES[H]/N=C1\N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)c2cccs2)cc1
InChIInChI=1S/C22H28N4O3S2/c23-22-25(18-5-2-1-3-6-18)14-15-26(22)31(28,29)19-10-8-17(9-11-19)12-13-24-21(27)20-7-4-16-30-20/h4,7-11,16,18,23H,1-3,5-6,12-15H2,(H,24,27)/b23-22+
InChIKeyOAQHSRMLBMLMAT-GHVJWSGMSA-N
MW460.63 g/mol
LogP3.29
Rot. Bonds7

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

N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiophene-2-carboxamide (PubChem CID 13155046) has the molecular formula C22H28N4O3S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiophene-2-carboxamide
PubChem CID13155046
Molecular FormulaC22H28N4O3S2
Molecular Weight460.63 g/mol
Exact Mass460.16
IUPAC NameN-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiophene-2-carboxamide
SMILES[H]/N=C1\N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)c2cccs2)cc1
InChIInChI=1S/C22H28N4O3S2/c23-22-25(18-5-2-1-3-6-18)14-15-26(22)31(28,29)19-10-8-17(9-11-19)12-13-24-21(27)20-7-4-16-30-20/h4,7-11,16,18,23H,1-3,5-6,12-15H2,(H,24,27)/b23-22+
InChIKeyOAQHSRMLBMLMAT-GHVJWSGMSA-N
XLogP3.29
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-2-methylbenzamide
CID 13155035
N-[2-[4-(3-cyclopentyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-1-methylcyclohexane-1-carboxamide
CID 159621088
(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
4-[2-(thiophene-2-carbonylamino)ethyl]benzoic acid
CID 43233765
N-[2-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]acetamide
CID 163606352
N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 30125667
N-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]acetamide
CID 154085320
(2S)-N-[2-(4-sulfamoylphenyl)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 9465319
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 18571835
N-cyclohexyl-4-[2-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxamide
CID 46381865
N-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]pentanamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiophene-2-carboxamide (CID 13155046) is N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiophene-2-carboxamide is [H]/N=C1\N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)c2cccs2)cc1.
What is the InChIKey of N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiophene-2-carboxamide?
The InChIKey is OAQHSRMLBMLMAT-GHVJWSGMSA-N. The full InChI is InChI=1S/C22H28N4O3S2/c23-22-25(18-5-2-1-3-6-18)14-15-26(22)31(28,29)19-10-8-17(9-11-19)12-13-24-21(27)20-7-4-16-30-20/h4,7-11,16,18,23H,1-3,5-6,12-15H2,(H,24,27)/b23-22+.
What are the key properties of N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiophene-2-carboxamide?
N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiophene-2-carboxamide has a molecular weight of 460.63 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 13155046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).