[4-[(Z)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

C25H28N2O5S — CID 92965569

IUPAC[4-[(Z)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=C(/C#N)C(=O)N[C@@H]2CCCC[C@@H]2C)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H28N2O5S/c1-17-8-11-21(12-9-17)33(29,30)32-23-13-10-19(15-24(23)31-3)14-20(16-26)25(28)27-22-7-5-4-6-18(22)2/h8-15,18,22H,4-7H2,1-3H3,(H,27,28)/b20-14-/t18-,22+/m0/s1
InChIKeyZWLSFUDMZGAPGI-SPWPFCJASA-N
MW468.58 g/mol
LogP4.37
Rot. Bonds7

About [4-[(Z)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

[4-[(Z)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 92965569) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID92965569
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Name[4-[(Z)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=C(/C#N)C(=O)N[C@@H]2CCCC[C@@H]2C)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H28N2O5S/c1-17-8-11-21(12-9-17)33(29,30)32-23-13-10-19(15-24(23)31-3)14-20(16-26)25(28)27-22-7-5-4-6-18(22)2/h8-15,18,22H,4-7H2,1-3H3,(H,27,28)/b20-14-/t18-,22+/m0/s1
InChIKeyZWLSFUDMZGAPGI-SPWPFCJASA-N
XLogP4.37
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(E)-2-cyano-3-(3-methoxy-4-methylphenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 5349950
(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7040801
(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7481079
(E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 9333873
[4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] furan-2-carboxylate
CID 7024136
(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 8862474
2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 4617152
ethyl 2-[4-[(E)-2-cyano-3-[[(1S,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 7452826
2-cyano-3-(3-hydroxyphenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 3453433
2-cyano-3-(3,4-difluorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 4532164
(E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 6144697
[4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 171332310

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(Z)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (CID 92965569) is [4-[(Z)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(Z)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(Z)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is COc1cc(/C=C(/C#N)C(=O)N[C@@H]2CCCC[C@@H]2C)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(Z)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is ZWLSFUDMZGAPGI-SPWPFCJASA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-17-8-11-21(12-9-17)33(29,30)32-23-13-10-19(15-24(23)31-3)14-20(16-26)25(28)27-22-7-5-4-6-18(22)2/h8-15,18,22H,4-7H2,1-3H3,(H,27,28)/b20-14-/t18-,22+/m0/s1.
What are the key properties of [4-[(Z)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
[4-[(Z)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 468.58 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 92965569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).