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

C17H32N2O4S — CID 38027622

IUPAC2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-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(C)(=O)=O)C=C1C
InChIInChI=1S/C17H32N2O4S/c1-12(2)16-9-14(10-17(20)18-6-7-23-4)13(3)8-15(16)11-19-24(5,21)22/h8,12,14-16,19H,6-7,9-11H2,1-5H3,(H,18,20)/t14-,15-,16-/m0/s1
InChIKeyGBTRQKNDLRROIJ-JYJNAYRXSA-N
MW360.52 g/mol
LogP1.54
Rot. Bonds9

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

2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 38027622) has the molecular formula C17H32N2O4S and a molecular weight of 360.52 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID38027622
Molecular FormulaC17H32N2O4S
Molecular Weight360.52 g/mol
Exact Mass360.21
IUPAC Name2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-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(C)(=O)=O)C=C1C
InChIInChI=1S/C17H32N2O4S/c1-12(2)16-9-14(10-17(20)18-6-7-23-4)13(3)8-15(16)11-19-24(5,21)22/h8,12,14-16,19H,6-7,9-11H2,1-5H3,(H,18,20)/t14-,15-,16-/m0/s1
InChIKeyGBTRQKNDLRROIJ-JYJNAYRXSA-N
XLogP1.54
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 51.54
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide (CID 38027622) is 2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-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-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-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(C)(=O)=O)C=C1C.
What is the InChIKey of 2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is GBTRQKNDLRROIJ-JYJNAYRXSA-N. The full InChI is InChI=1S/C17H32N2O4S/c1-12(2)16-9-14(10-17(20)18-6-7-23-4)13(3)8-15(16)11-19-24(5,21)22/h8,12,14-16,19H,6-7,9-11H2,1-5H3,(H,18,20)/t14-,15-,16-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide?
2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 360.52 g/mol, XLogP of 1.54, 9 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-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 38027622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).