N-(2-methylsulfonylsulfanylethyl)-7-[(1R,2S)-2-pent-1-enylcyclopentyl]hept-5-enamide

C20H35NO3S2 — CID 68722298

IUPACN-(2-methylsulfonylsulfanylethyl)-7-[(1R,2S)-2-pent-1-enylcyclopentyl]hept-5-enamide
SMILESCCCC=C[C@H]1CCC[C@@H]1CC=CCCCC(=O)NCCSS(C)(=O)=O
InChIInChI=1S/C20H35NO3S2/c1-3-4-7-11-18-13-10-14-19(18)12-8-5-6-9-15-20(22)21-16-17-25-26(2,23)24/h5,7-8,11,18-19H,3-4,6,9-10,12-17H2,1-2H3,(H,21,22)/t18-,19-/m0/s1
InChIKeySKPUDZMDRMWAOW-OALUTQOASA-N
MW401.64 g/mol
LogP4.68
Rot. Bonds13

About N-(2-methylsulfonylsulfanylethyl)-7-[(1R,2S)-2-pent-1-enylcyclopentyl]hept-5-enamide

N-(2-methylsulfonylsulfanylethyl)-7-[(1R,2S)-2-pent-1-enylcyclopentyl]hept-5-enamide (PubChem CID 68722298) has the molecular formula C20H35NO3S2 and a molecular weight of 401.64 g/mol. Its IUPAC name is N-(2-methylsulfonylsulfanylethyl)-7-[(1R,2S)-2-pent-1-enylcyclopentyl]hept-5-enamide.

Molecular Properties

Compound NameN-(2-methylsulfonylsulfanylethyl)-7-[(1R,2S)-2-pent-1-enylcyclopentyl]hept-5-enamide
PubChem CID68722298
Molecular FormulaC20H35NO3S2
Molecular Weight401.64 g/mol
Exact Mass401.21
IUPAC NameN-(2-methylsulfonylsulfanylethyl)-7-[(1R,2S)-2-pent-1-enylcyclopentyl]hept-5-enamide
SMILESCCCC=C[C@H]1CCC[C@@H]1CC=CCCCC(=O)NCCSS(C)(=O)=O
InChIInChI=1S/C20H35NO3S2/c1-3-4-7-11-18-13-10-14-19(18)12-8-5-6-9-15-20(22)21-16-17-25-26(2,23)24/h5,7-8,11,18-19H,3-4,6,9-10,12-17H2,1-2H3,(H,21,22)/t18-,19-/m0/s1
InChIKeySKPUDZMDRMWAOW-OALUTQOASA-N
XLogP4.68
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.64
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonylsulfanylethyl)-7-[(1R,2S)-2-pent-1-enylcyclopentyl]hept-5-enamide?
The IUPAC name of N-(2-methylsulfonylsulfanylethyl)-7-[(1R,2S)-2-pent-1-enylcyclopentyl]hept-5-enamide (CID 68722298) is N-(2-methylsulfonylsulfanylethyl)-7-[(1R,2S)-2-pent-1-enylcyclopentyl]hept-5-enamide.
What is the SMILES notation for N-(2-methylsulfonylsulfanylethyl)-7-[(1R,2S)-2-pent-1-enylcyclopentyl]hept-5-enamide?
The canonical SMILES for N-(2-methylsulfonylsulfanylethyl)-7-[(1R,2S)-2-pent-1-enylcyclopentyl]hept-5-enamide is CCCC=C[C@H]1CCC[C@@H]1CC=CCCCC(=O)NCCSS(C)(=O)=O.
What is the InChIKey of N-(2-methylsulfonylsulfanylethyl)-7-[(1R,2S)-2-pent-1-enylcyclopentyl]hept-5-enamide?
The InChIKey is SKPUDZMDRMWAOW-OALUTQOASA-N. The full InChI is InChI=1S/C20H35NO3S2/c1-3-4-7-11-18-13-10-14-19(18)12-8-5-6-9-15-20(22)21-16-17-25-26(2,23)24/h5,7-8,11,18-19H,3-4,6,9-10,12-17H2,1-2H3,(H,21,22)/t18-,19-/m0/s1.
What are the key properties of N-(2-methylsulfonylsulfanylethyl)-7-[(1R,2S)-2-pent-1-enylcyclopentyl]hept-5-enamide?
N-(2-methylsulfonylsulfanylethyl)-7-[(1R,2S)-2-pent-1-enylcyclopentyl]hept-5-enamide has a molecular weight of 401.64 g/mol, XLogP of 4.68, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonylsulfanylethyl)-7-[(1R,2S)-2-pent-1-enylcyclopentyl]hept-5-enamide is sourced from PubChem (CID 68722298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).