N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide

C18H32N2O3S — CID 38028740

IUPACN-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide
SMILESCC1=C[C@@H](CNS(C)(=O)=O)[C@H](C(C)C)C[C@H]1CC(=O)N1CCCC1
InChIInChI=1S/C18H32N2O3S/c1-13(2)17-10-15(11-18(21)20-7-5-6-8-20)14(3)9-16(17)12-19-24(4,22)23/h9,13,15-17,19H,5-8,10-12H2,1-4H3/t15-,16-,17-/m0/s1
InChIKeyDGXZBDJOHCMGBK-ULQDDVLXSA-N
MW356.53 g/mol
LogP2.40
Rot. Bonds6

About N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide

N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide (PubChem CID 38028740) has the molecular formula C18H32N2O3S and a molecular weight of 356.53 g/mol. Its IUPAC name is N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide
PubChem CID38028740
Molecular FormulaC18H32N2O3S
Molecular Weight356.53 g/mol
Exact Mass356.21
IUPAC NameN-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide
SMILESCC1=C[C@@H](CNS(C)(=O)=O)[C@H](C(C)C)C[C@H]1CC(=O)N1CCCC1
InChIInChI=1S/C18H32N2O3S/c1-13(2)17-10-15(11-18(21)20-7-5-6-8-20)14(3)9-16(17)12-19-24(4,22)23/h9,13,15-17,19H,5-8,10-12H2,1-4H3/t15-,16-,17-/m0/s1
InChIKeyDGXZBDJOHCMGBK-ULQDDVLXSA-N
XLogP2.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 52.40
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-[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
2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide
CID 38028588
N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide
CID 38028810
2-(1-Cyclohexenyl)-1-{3-[1-(methylsulfonyl)-4-piperidyl]-1-pyrrolidinyl}-1-ethanone
CID 91910342
2-(cyclohexen-1-yl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]acetamide
CID 91923210
N-[(3aS,4S,7S,7aS)-2,5,7-trimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide
CID 101748231
N-[2-(cyclohex-1-en-1-yl)ethyl]-4-(methanesulfonamidomethyl)cyclohexane-1-carboxamide
CID 45503945
N-[(3aS,4S,7aS)-2,5,7-trimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide
CID 11449041
2-(4-ethylcyclohex-3-en-1-yl)-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]acetamide
CID 178632587
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

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide?
The IUPAC name of 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) is N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide is CC1=C[C@@H](CNS(C)(=O)=O)[C@H](C(C)C)C[C@H]1CC(=O)N1CCCC1.
What is the InChIKey of N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide?
The InChIKey is DGXZBDJOHCMGBK-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H32N2O3S/c1-13(2)17-10-15(11-18(21)20-7-5-6-8-20)14(3)9-16(17)12-19-24(4,22)23/h9,13,15-17,19H,5-8,10-12H2,1-4H3/t15-,16-,17-/m0/s1.
What are the key properties of N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide?
N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide has a molecular weight of 356.53 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide is sourced from PubChem (CID 38028740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).