2-cyclohexylidene-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide

C17H23NO3S — CID 94635159

IUPAC2-cyclohexylidene-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)C=C1CCCCC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H23NO3S/c1-13(15-8-10-16(11-9-15)22(2,20)21)18-17(19)12-14-6-4-3-5-7-14/h8-13H,3-7H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyJLNYLHXVYUDYBD-ZDUSSCGKSA-N
MW321.44 g/mol
LogP3.16
Rot. Bonds4

About 2-cyclohexylidene-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide

2-cyclohexylidene-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide (PubChem CID 94635159) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 2-cyclohexylidene-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-cyclohexylidene-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
PubChem CID94635159
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name2-cyclohexylidene-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)C=C1CCCCC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H23NO3S/c1-13(15-8-10-16(11-9-15)22(2,20)21)18-17(19)12-14-6-4-3-5-7-14/h8-13H,3-7H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyJLNYLHXVYUDYBD-ZDUSSCGKSA-N
XLogP3.16
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-amino-N-[1-(4-methylsulfonylphenyl)ethyl]cyclobutane-1-carboxamide
CID 81172890
1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-propylurea
CID 94211375
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 92510485
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 36687848
trans-(1R,2R)-2-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cyclopropane-1,2-dicarboxamide
CID 124782893
1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 4126910
2-(azocan-1-yl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 125442415
N-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 60711733
(2R)-2-amino-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide;hydrochloride
CID 119274664
(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-naphthalen-1-ylprop-2-enamide
CID 51313535
(2S)-N-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119274665
4-methylsulfonyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 9395957

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylidene-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
The IUPAC name of 2-cyclohexylidene-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide (CID 94635159) is 2-cyclohexylidene-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-cyclohexylidene-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
The canonical SMILES for 2-cyclohexylidene-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide is C[C@H](NC(=O)C=C1CCCCC1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-cyclohexylidene-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
The InChIKey is JLNYLHXVYUDYBD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-13(15-8-10-16(11-9-15)22(2,20)21)18-17(19)12-14-6-4-3-5-7-14/h8-13H,3-7H2,1-2H3,(H,18,19)/t13-/m0/s1.
What are the key properties of 2-cyclohexylidene-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
2-cyclohexylidene-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide has a molecular weight of 321.44 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylidene-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide is sourced from PubChem (CID 94635159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).