4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)-N-(1H-imidazol-5-ylmethyl)cyclohexan-1-amine

C25H27ClFN3O2S — CID 142175653

IUPAC4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)-N-(1H-imidazol-5-ylmethyl)cyclohexan-1-amine
SMILESC=CCc1ccc(F)cc1C1(S(=O)(=O)c2ccc(Cl)cc2)CCC(NCc2cnc[nH]2)CC1
InChIInChI=1S/C25H27ClFN3O2S/c1-2-3-18-4-7-20(27)14-24(18)25(33(31,32)23-8-5-19(26)6-9-23)12-10-21(11-13-25)29-16-22-15-28-17-30-22/h2,4-9,14-15,17,21,29H,1,3,10-13,16H2,(H,28,30)
InChIKeyWMQDHXQIVZSWGD-UHFFFAOYSA-N
MW488.03 g/mol
LogP5.33
Rot. Bonds8

About 4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)-N-(1H-imidazol-5-ylmethyl)cyclohexan-1-amine

4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)-N-(1H-imidazol-5-ylmethyl)cyclohexan-1-amine (PubChem CID 142175653) has the molecular formula C25H27ClFN3O2S and a molecular weight of 488.03 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)-N-(1H-imidazol-5-ylmethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)-N-(1H-imidazol-5-ylmethyl)cyclohexan-1-amine
PubChem CID142175653
Molecular FormulaC25H27ClFN3O2S
Molecular Weight488.03 g/mol
Exact Mass487.15
IUPAC Name4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)-N-(1H-imidazol-5-ylmethyl)cyclohexan-1-amine
SMILESC=CCc1ccc(F)cc1C1(S(=O)(=O)c2ccc(Cl)cc2)CCC(NCc2cnc[nH]2)CC1
InChIInChI=1S/C25H27ClFN3O2S/c1-2-3-18-4-7-20(27)14-24(18)25(33(31,32)23-8-5-19(26)6-9-23)12-10-21(11-13-25)29-16-22-15-28-17-30-22/h2,4-9,14-15,17,21,29H,1,3,10-13,16H2,(H,28,30)
InChIKeyWMQDHXQIVZSWGD-UHFFFAOYSA-N
XLogP5.33
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]propanoate
CID 142175616
ethyl 2-[(1R,3S)-3-(4-chlorophenyl)sulfonyl-3-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]oxyacetate
CID 142175662
4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexane-1-carbonitrile
CID 23590944
2-[[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]sulfamoyl]acetamide
CID 22485770
4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)thiane
CID 59750738
[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate
CID 69414787
3-bromo-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]thiophene-2-sulfonamide
CID 20781244
methyl (E)-3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]prop-2-enoate
CID 59016468
N-(1H-imidazol-5-ylmethyl)-1-prop-2-enylpiperidin-4-amine
CID 115616302
2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]acetamide
CID 135617807
N-(1H-imidazol-5-ylmethyl)-1-propylsulfonylpiperidin-4-amine
CID 62761764
N-[(2,5-difluorophenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine
CID 65230885

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)-N-(1H-imidazol-5-ylmethyl)cyclohexan-1-amine?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)-N-(1H-imidazol-5-ylmethyl)cyclohexan-1-amine (CID 142175653) is 4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)-N-(1H-imidazol-5-ylmethyl)cyclohexan-1-amine.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)-N-(1H-imidazol-5-ylmethyl)cyclohexan-1-amine?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)-N-(1H-imidazol-5-ylmethyl)cyclohexan-1-amine is C=CCc1ccc(F)cc1C1(S(=O)(=O)c2ccc(Cl)cc2)CCC(NCc2cnc[nH]2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)-N-(1H-imidazol-5-ylmethyl)cyclohexan-1-amine?
The InChIKey is WMQDHXQIVZSWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O2S/c1-2-3-18-4-7-20(27)14-24(18)25(33(31,32)23-8-5-19(26)6-9-23)12-10-21(11-13-25)29-16-22-15-28-17-30-22/h2,4-9,14-15,17,21,29H,1,3,10-13,16H2,(H,28,30).
What are the key properties of 4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)-N-(1H-imidazol-5-ylmethyl)cyclohexan-1-amine?
4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)-N-(1H-imidazol-5-ylmethyl)cyclohexan-1-amine has a molecular weight of 488.03 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)-N-(1H-imidazol-5-ylmethyl)cyclohexan-1-amine is sourced from PubChem (CID 142175653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).