(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide

C20H30N2O3S — CID 2235805

IUPAC(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
SMILESCc1cc(C)cc(N([C@@H](C)C(=O)NCCC2=CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C20H30N2O3S/c1-15-12-16(2)14-19(13-15)22(26(4,24)25)17(3)20(23)21-11-10-18-8-6-5-7-9-18/h8,12-14,17H,5-7,9-11H2,1-4H3,(H,21,23)/t17-/m0/s1
InChIKeyTXQVLMOPOXSIRG-KRWDZBQOSA-N
MW378.54 g/mol
LogP3.46
Rot. Bonds7

About (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide (PubChem CID 2235805) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
PubChem CID2235805
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
SMILESCc1cc(C)cc(N([C@@H](C)C(=O)NCCC2=CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C20H30N2O3S/c1-15-12-16(2)14-19(13-15)22(26(4,24)25)17(3)20(23)21-11-10-18-8-6-5-7-9-18/h8,12-14,17H,5-7,9-11H2,1-4H3,(H,21,23)/t17-/m0/s1
InChIKeyTXQVLMOPOXSIRG-KRWDZBQOSA-N
XLogP3.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 126035412
N-(cyclohexen-1-ylmethyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 133180031
(2R)-N-(cyclohexen-1-ylmethyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 125057209
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-propylpropanamide
CID 43834723
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide
CID 126384845
N-(cyclohexen-1-ylmethyl)-2-(2,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 133229341
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)propanamide
CID 2962930
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]propanamide
CID 8621914
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 3498774
(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 22690442
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(N-methylanilino)ethyl]propanamide
CID 132662116

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide (CID 2235805) is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide is Cc1cc(C)cc(N([C@@H](C)C(=O)NCCC2=CCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide?
The InChIKey is TXQVLMOPOXSIRG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-15-12-16(2)14-19(13-15)22(26(4,24)25)17(3)20(23)21-11-10-18-8-6-5-7-9-18/h8,12-14,17H,5-7,9-11H2,1-4H3,(H,21,23)/t17-/m0/s1.
What are the key properties of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide?
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide has a molecular weight of 378.54 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 2235805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).