N-[(4-fluorophenyl)methyl]-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide

C23H35FN2O3S — CID 162809002

IUPACN-[(4-fluorophenyl)methyl]-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide
SMILESCCCS(=O)(=O)NC[C@H]1C=C(C)[C@H](CC(=O)NCc2ccc(F)cc2)C[C@H]1C(C)C
InChIInChI=1S/C23H35FN2O3S/c1-5-10-30(28,29)26-15-20-11-17(4)19(12-22(20)16(2)3)13-23(27)25-14-18-6-8-21(24)9-7-18/h6-9,11,16,19-20,22,26H,5,10,12-15H2,1-4H3,(H,25,27)/t19-,20+,22-/m0/s1
InChIKeyCCGRHDMZTDEWIY-VWPQPMDRSA-N
MW438.61 g/mol
LogP4.02
Rot. Bonds10

About N-[(4-fluorophenyl)methyl]-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide

N-[(4-fluorophenyl)methyl]-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide (PubChem CID 162809002) has the molecular formula C23H35FN2O3S and a molecular weight of 438.61 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide
PubChem CID162809002
Molecular FormulaC23H35FN2O3S
Molecular Weight438.61 g/mol
Exact Mass438.24
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide
SMILESCCCS(=O)(=O)NC[C@H]1C=C(C)[C@H](CC(=O)NCc2ccc(F)cc2)C[C@H]1C(C)C
InChIInChI=1S/C23H35FN2O3S/c1-5-10-30(28,29)26-15-20-11-17(4)19(12-22(20)16(2)3)13-23(27)25-14-18-6-8-21(24)9-7-18/h6-9,11,16,19-20,22,26H,5,10,12-15H2,1-4H3,(H,25,27)/t19-,20+,22-/m0/s1
InChIKeyCCGRHDMZTDEWIY-VWPQPMDRSA-N
XLogP4.02
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
CID 38027577
N-[(3,5-difluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
CID 38030201
2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
CID 38027639
2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 38028459
N-[(4-fluorophenyl)methyl]-2-propylsulfonylacetamide
CID 47207572
2-(azetidin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 64616743
4-fluoro-N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
CID 162836548
4-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid
CID 78150158
2-[(2S,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 44716537
(2S)-N-[(4-fluorophenyl)methyl]-2-methylsulfonylpropanamide
CID 51946192
N-[(4-chlorophenyl)methyl]-2-(propylsulfonylamino)acetamide
CID 110285291
2-chloro-N-[2-[(4-fluorophenyl)methylsulfamoyl]ethyl]acetamide
CID 146075739

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide (CID 162809002) is N-[(4-fluorophenyl)methyl]-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide is CCCS(=O)(=O)NC[C@H]1C=C(C)[C@H](CC(=O)NCc2ccc(F)cc2)C[C@H]1C(C)C.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide?
The InChIKey is CCGRHDMZTDEWIY-VWPQPMDRSA-N. The full InChI is InChI=1S/C23H35FN2O3S/c1-5-10-30(28,29)26-15-20-11-17(4)19(12-22(20)16(2)3)13-23(27)25-14-18-6-8-21(24)9-7-18/h6-9,11,16,19-20,22,26H,5,10,12-15H2,1-4H3,(H,25,27)/t19-,20+,22-/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide has a molecular weight of 438.61 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide is sourced from PubChem (CID 162809002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).