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

C17H28N2O3S — CID 38028588

IUPAC2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNS(C)(=O)=O)C=C1C
InChIInChI=1S/C17H28N2O3S/c1-6-7-18-17(20)10-14-9-16(12(2)3)15(8-13(14)4)11-19-23(5,21)22/h1,8,12,14-16,19H,7,9-11H2,2-5H3,(H,18,20)/t14-,15-,16-/m0/s1
InChIKeyWLXRRODRTQMVFM-JYJNAYRXSA-N
MW340.49 g/mol
LogP1.53
Rot. Bonds7

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

2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide (PubChem CID 38028588) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide
PubChem CID38028588
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Name2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNS(C)(=O)=O)C=C1C
InChIInChI=1S/C17H28N2O3S/c1-6-7-18-17(20)10-14-9-16(12(2)3)15(8-13(14)4)11-19-23(5,21)22/h1,8,12,14-16,19H,7,9-11H2,2-5H3,(H,18,20)/t14-,15-,16-/m0/s1
InChIKeyWLXRRODRTQMVFM-JYJNAYRXSA-N
XLogP1.53
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
CID 38027383
N-cyclopentyl-2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
CID 38027250
2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
CID 38027622
(1S,4S,5S)-4-[[(Cyclopropylcarbonyl)amino]methyl]-2-methyl-5-(1-methylethyl)-N-2-propyn-1-yl-2-cyclohexene-1-acetamide
CID 38028692
N-[2-(cyclohex-1-en-1-yl)ethyl]-4-(methanesulfonamidomethyl)cyclohexane-1-carboxamide
CID 45503945
2-(4-ethylcyclohex-3-en-1-yl)-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]acetamide
CID 178632587
N-(2-methylsulfinamoylethyl)-2-(4-propan-2-ylcyclohex-3-en-1-yl)acetamide
CID 178633937
N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide
CID 38026856
N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide
CID 38027892
2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide
CID 38028625
2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide
CID 38028669
N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide
CID 38028740

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-prop-2-ynylacetamide?
The IUPAC name of 2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide (CID 38028588) is 2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide is C#CCNC(=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-prop-2-ynylacetamide?
The InChIKey is WLXRRODRTQMVFM-JYJNAYRXSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-6-7-18-17(20)10-14-9-16(12(2)3)15(8-13(14)4)11-19-23(5,21)22/h1,8,12,14-16,19H,7,9-11H2,2-5H3,(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-prop-2-ynylacetamide?
2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide has a molecular weight of 340.49 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 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-prop-2-ynylacetamide is sourced from PubChem (CID 38028588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).