N-benzyl-N-methyl-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide

C24H38N2O3S — CID 162820176

IUPACN-benzyl-N-methyl-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide
SMILESCCCS(=O)(=O)NC[C@H]1C=C(C)[C@H](CC(=O)N(C)Cc2ccccc2)C[C@H]1C(C)C
InChIInChI=1S/C24H38N2O3S/c1-6-12-30(28,29)25-16-22-13-19(4)21(14-23(22)18(2)3)15-24(27)26(5)17-20-10-8-7-9-11-20/h7-11,13,18,21-23,25H,6,12,14-17H2,1-5H3/t21-,22+,23-/m0/s1
InChIKeyVELFJVWFMLNHIG-ZRBLBEILSA-N
MW434.65 g/mol
LogP4.22
Rot. Bonds10

About N-benzyl-N-methyl-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide

N-benzyl-N-methyl-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide (PubChem CID 162820176) has the molecular formula C24H38N2O3S and a molecular weight of 434.65 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide
PubChem CID162820176
Molecular FormulaC24H38N2O3S
Molecular Weight434.65 g/mol
Exact Mass434.26
IUPAC NameN-benzyl-N-methyl-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide
SMILESCCCS(=O)(=O)NC[C@H]1C=C(C)[C@H](CC(=O)N(C)Cc2ccccc2)C[C@H]1C(C)C
InChIInChI=1S/C24H38N2O3S/c1-6-12-30(28,29)25-16-22-13-19(4)21(14-23(22)18(2)3)15-24(27)26(5)17-20-10-8-7-9-11-20/h7-11,13,18,21-23,25H,6,12,14-17H2,1-5H3/t21-,22+,23-/m0/s1
InChIKeyVELFJVWFMLNHIG-ZRBLBEILSA-N
XLogP4.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.65
LogP ≤ 54.22
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

N-benzyl-N-methyl-2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetamide
CID 38027148
2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 38029086
N-[[(1S,4S,6S)-4-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrimidine-5-carboxamide
CID 38027188
N-[[(1S,4S,6S)-3-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
CID 38029234
2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 38030043
N-benzyl-N-methyl-2-[2-methylpropyl(methylsulfonyl)amino]acetamide
CID 113148459
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide
CID 78150037
N,N'-dibenzyl-N-methyl-N'-propan-2-ylpropanediamide
CID 108946081
N-benzyl-N-methyl-3-(propylamino)propanamide
CID 109011497
N-benzyl-2-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 162805825
2-ethyl-N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide
CID 78150110

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide?
The IUPAC name of N-benzyl-N-methyl-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide (CID 162820176) is N-benzyl-N-methyl-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide.
What is the SMILES notation for N-benzyl-N-methyl-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide?
The canonical SMILES for N-benzyl-N-methyl-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide is CCCS(=O)(=O)NC[C@H]1C=C(C)[C@H](CC(=O)N(C)Cc2ccccc2)C[C@H]1C(C)C.
What is the InChIKey of N-benzyl-N-methyl-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide?
The InChIKey is VELFJVWFMLNHIG-ZRBLBEILSA-N. The full InChI is InChI=1S/C24H38N2O3S/c1-6-12-30(28,29)25-16-22-13-19(4)21(14-23(22)18(2)3)15-24(27)26(5)17-20-10-8-7-9-11-20/h7-11,13,18,21-23,25H,6,12,14-17H2,1-5H3/t21-,22+,23-/m0/s1.
What are the key properties of N-benzyl-N-methyl-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide?
N-benzyl-N-methyl-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide has a molecular weight of 434.65 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide is sourced from PubChem (CID 162820176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).