(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide

C20H30N2O4S — CID 126035412

IUPAC(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
SMILESCCOc1ccc(N([C@H](C)C(=O)NCCC2=CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H30N2O4S/c1-4-26-19-12-10-18(11-13-19)22(27(3,24)25)16(2)20(23)21-15-14-17-8-6-5-7-9-17/h8,10-13,16H,4-7,9,14-15H2,1-3H3,(H,21,23)/t16-/m1/s1
InChIKeyWDRDDIMFUMLABV-MRXNPFEDSA-N
MW394.54 g/mol
LogP3.25
Rot. Bonds9

About (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide

(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide (PubChem CID 126035412) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
PubChem CID126035412
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
SMILESCCOc1ccc(N([C@H](C)C(=O)NCCC2=CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H30N2O4S/c1-4-26-19-12-10-18(11-13-19)22(27(3,24)25)16(2)20(23)21-15-14-17-8-6-5-7-9-17/h8,10-13,16H,4-7,9,14-15H2,1-3H3,(H,21,23)/t16-/m1/s1
InChIKeyWDRDDIMFUMLABV-MRXNPFEDSA-N
XLogP3.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2233240
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 2235805
2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 133185289
N-(cyclohexen-1-ylmethyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 133180031
2-(4-ethoxy-N-methylsulfonylanilino)-N-prop-2-enylpropanamide
CID 2914975
(2R)-N-(cyclopentylideneamino)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 40589504
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-phenoxyethyl)propanamide
CID 125057294
2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]propanamide
CID 133185303
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 125072329
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 92764926
(2R)-N-(cyclohexen-1-ylmethyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 125057209
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94014290

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide (CID 126035412) is (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide is CCOc1ccc(N([C@H](C)C(=O)NCCC2=CCCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
The InChIKey is WDRDDIMFUMLABV-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-4-26-19-12-10-18(11-13-19)22(27(3,24)25)16(2)20(23)21-15-14-17-8-6-5-7-9-17/h8,10-13,16H,4-7,9,14-15H2,1-3H3,(H,21,23)/t16-/m1/s1.
What are the key properties of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide has a molecular weight of 394.54 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 126035412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).