[(1R,4R)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclohex-2-en-1-yl] acetate

C18H23NO4S — CID 14202342

IUPAC[(1R,4R)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclohex-2-en-1-yl] acetate
SMILESC=CCN([C@H]1C=C[C@H](OC(C)=O)CC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H23NO4S/c1-4-13-19(16-7-9-17(10-8-16)23-15(3)20)24(21,22)18-11-5-14(2)6-12-18/h4-7,9,11-12,16-17H,1,8,10,13H2,2-3H3/t16-,17-/m0/s1
InChIKeyHHKYRPHAVMNSDZ-IRXDYDNUSA-N
MW349.45 g/mol
LogP2.82
Rot. Bonds6

About [(1R,4R)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclohex-2-en-1-yl] acetate

[(1R,4R)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclohex-2-en-1-yl] acetate (PubChem CID 14202342) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is [(1R,4R)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4R)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclohex-2-en-1-yl] acetate
PubChem CID14202342
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name[(1R,4R)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclohex-2-en-1-yl] acetate
SMILESC=CCN([C@H]1C=C[C@H](OC(C)=O)CC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H23NO4S/c1-4-13-19(16-7-9-17(10-8-16)23-15(3)20)24(21,22)18-11-5-14(2)6-12-18/h4-7,9,11-12,16-17H,1,8,10,13H2,2-3H3/t16-,17-/m0/s1
InChIKeyHHKYRPHAVMNSDZ-IRXDYDNUSA-N
XLogP2.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,4R)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclohex-2-en-1-yl] acetate (CID 14202342) is [(1R,4R)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4R)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4R)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclohex-2-en-1-yl] acetate is C=CCN([C@H]1C=C[C@H](OC(C)=O)CC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(1R,4R)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclohex-2-en-1-yl] acetate?
The InChIKey is HHKYRPHAVMNSDZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-4-13-19(16-7-9-17(10-8-16)23-15(3)20)24(21,22)18-11-5-14(2)6-12-18/h4-7,9,11-12,16-17H,1,8,10,13H2,2-3H3/t16-,17-/m0/s1.
What are the key properties of [(1R,4R)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclohex-2-en-1-yl] acetate?
[(1R,4R)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclohex-2-en-1-yl] acetate has a molecular weight of 349.45 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 14202342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).