N-(cyclohexen-1-ylmethyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide

C18H26N2O3S — CID 133180031

IUPACN-(cyclohexen-1-ylmethyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(N(C(C)C(=O)NCC2=CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H26N2O3S/c1-14-9-11-17(12-10-14)20(24(3,22)23)15(2)18(21)19-13-16-7-5-4-6-8-16/h7,9-12,15H,4-6,8,13H2,1-3H3,(H,19,21)
InChIKeyKHYGZAYUEGICFO-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.77
Rot. Bonds6

About N-(cyclohexen-1-ylmethyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide

N-(cyclohexen-1-ylmethyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide (PubChem CID 133180031) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is N-(cyclohexen-1-ylmethyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-(cyclohexen-1-ylmethyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
PubChem CID133180031
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC NameN-(cyclohexen-1-ylmethyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(N(C(C)C(=O)NCC2=CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H26N2O3S/c1-14-9-11-17(12-10-14)20(24(3,22)23)15(2)18(21)19-13-16-7-5-4-6-8-16/h7,9-12,15H,4-6,8,13H2,1-3H3,(H,19,21)
InChIKeyKHYGZAYUEGICFO-UHFFFAOYSA-N
XLogP2.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.77
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-(cyclohexen-1-ylmethyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 125057209
N-(cyclohexen-1-ylmethyl)-2-(2,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 133229341
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 2235805
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 126035412
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 124550781
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-prop-2-enylpropanamide
CID 2217803
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 132664793
2-(4-ethyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]propanamide
CID 132661818
2-(4-methyl-N-methylsulfonylanilino)-N-(pyridin-3-ylmethyl)propanamide
CID 2979813
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxypropyl)propanamide
CID 126416716
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxypropyl)propanamide
CID 126416717

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexen-1-ylmethyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-(cyclohexen-1-ylmethyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide (CID 133180031) is N-(cyclohexen-1-ylmethyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-(cyclohexen-1-ylmethyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-(cyclohexen-1-ylmethyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide is Cc1ccc(N(C(C)C(=O)NCC2=CCCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of N-(cyclohexen-1-ylmethyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide?
The InChIKey is KHYGZAYUEGICFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-14-9-11-17(12-10-14)20(24(3,22)23)15(2)18(21)19-13-16-7-5-4-6-8-16/h7,9-12,15H,4-6,8,13H2,1-3H3,(H,19,21).
What are the key properties of N-(cyclohexen-1-ylmethyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide?
N-(cyclohexen-1-ylmethyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide has a molecular weight of 350.48 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexen-1-ylmethyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 133180031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).