2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide

C23H36N2O4S — CID 38027639

IUPAC2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNS(=O)(=O)Cc2ccccc2)C=C1C
InChIInChI=1S/C23H36N2O4S/c1-17(2)22-13-20(14-23(26)24-10-11-29-4)18(3)12-21(22)15-25-30(27,28)16-19-8-6-5-7-9-19/h5-9,12,17,20-22,25H,10-11,13-16H2,1-4H3,(H,24,26)/t20-,21-,22-/m0/s1
InChIKeyUBNXQVIDSUCQEO-FKBYEOEOSA-N
MW436.62 g/mol
LogP3.11
Rot. Bonds11

About 2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide

2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 38027639) has the molecular formula C23H36N2O4S and a molecular weight of 436.62 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID38027639
Molecular FormulaC23H36N2O4S
Molecular Weight436.62 g/mol
Exact Mass436.24
IUPAC Name2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNS(=O)(=O)Cc2ccccc2)C=C1C
InChIInChI=1S/C23H36N2O4S/c1-17(2)22-13-20(14-23(26)24-10-11-29-4)18(3)12-21(22)15-25-30(27,28)16-19-8-6-5-7-9-19/h5-9,12,17,20-22,25H,10-11,13-16H2,1-4H3,(H,24,26)/t20-,21-,22-/m0/s1
InChIKeyUBNXQVIDSUCQEO-FKBYEOEOSA-N
XLogP3.11
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
CID 38027702
N-[2-(benzylsulfonylamino)ethyl]-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetamide
CID 47029916
2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 38028459
2-[(4-bromophenyl)methylsulfonylamino]-N-(2-methoxyethyl)acetamide
CID 22301501
2-methoxy-N-[[(1S,4R,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]ethanamine
CID 162798992
2-(benzylamino)-N-(2-methoxyethyl)acetamide
CID 54813572
N-[2-[[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]ethyl]acetamide
CID 38030234
2-(benzenesulfonyl)-N-(2-methoxyethyl)propanamide
CID 47119405
(2S)-N-(2-methoxyethyl)-2-methyl-3-phenylpropanamide
CID 141196582
2-[(2,6-dimethylphenyl)methylsulfonylamino]-N-(2-methoxyethyl)acetamide
CID 22301433
N-(2-methoxyethyl)-2-[methylsulfonyl(1-phenylethyl)amino]acetamide
CID 113150811
4-benzylsulfonyl-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 119105569

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide (CID 38027639) is 2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNS(=O)(=O)Cc2ccccc2)C=C1C.
What is the InChIKey of 2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is UBNXQVIDSUCQEO-FKBYEOEOSA-N. The full InChI is InChI=1S/C23H36N2O4S/c1-17(2)22-13-20(14-23(26)24-10-11-29-4)18(3)12-21(22)15-25-30(27,28)16-19-8-6-5-7-9-19/h5-9,12,17,20-22,25H,10-11,13-16H2,1-4H3,(H,24,26)/t20-,21-,22-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide?
2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 436.62 g/mol, XLogP of 3.11, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 38027639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).