S-[2-(cyclononylsulfonylamino)ethyl] 2-(2-amino-2-methylcyclopentyl)ethanethioate

C19H36N2O3S2 — CID 154966539

IUPACS-[2-(cyclononylsulfonylamino)ethyl] 2-(2-amino-2-methylcyclopentyl)ethanethioate
SMILESCC1(N)CCCC1CC(=O)SCCNS(=O)(=O)C1CCCCCCCC1
InChIInChI=1S/C19H36N2O3S2/c1-19(20)12-8-9-16(19)15-18(22)25-14-13-21-26(23,24)17-10-6-4-2-3-5-7-11-17/h16-17,21H,2-15,20H2,1H3
InChIKeyUWCJTUZJYUGANJ-UHFFFAOYSA-N
MW404.64 g/mol
LogP3.58
Rot. Bonds7

About S-[2-(cyclononylsulfonylamino)ethyl] 2-(2-amino-2-methylcyclopentyl)ethanethioate

S-[2-(cyclononylsulfonylamino)ethyl] 2-(2-amino-2-methylcyclopentyl)ethanethioate (PubChem CID 154966539) has the molecular formula C19H36N2O3S2 and a molecular weight of 404.64 g/mol. Its IUPAC name is S-[2-(cyclononylsulfonylamino)ethyl] 2-(2-amino-2-methylcyclopentyl)ethanethioate.

Molecular Properties

Compound NameS-[2-(cyclononylsulfonylamino)ethyl] 2-(2-amino-2-methylcyclopentyl)ethanethioate
PubChem CID154966539
Molecular FormulaC19H36N2O3S2
Molecular Weight404.64 g/mol
Exact Mass404.22
IUPAC NameS-[2-(cyclononylsulfonylamino)ethyl] 2-(2-amino-2-methylcyclopentyl)ethanethioate
SMILESCC1(N)CCCC1CC(=O)SCCNS(=O)(=O)C1CCCCCCCC1
InChIInChI=1S/C19H36N2O3S2/c1-19(20)12-8-9-16(19)15-18(22)25-14-13-21-26(23,24)17-10-6-4-2-3-5-7-11-17/h16-17,21H,2-15,20H2,1H3
InChIKeyUWCJTUZJYUGANJ-UHFFFAOYSA-N
XLogP3.58
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.64
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(cyclooctylsulfonylamino)ethyl] 2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethanethioate
CID 154966573
N-(4-hydroxybutyl)cyclohexanesulfonamide
CID 106843941
N-(3-aminopropyl)cyclopentanesulfonamide
CID 115752131
N-(3-aminobutyl)cyclopentanesulfonamide
CID 115752301
N-[2-(2-methoxyethylamino)ethyl]cyclohexanesulfonamide
CID 83039706
N-(2-oxopropyl)cyclohexanesulfonamide
CID 64994168
N-(4-aminobutyl)cyclopentanesulfonamide
CID 105360505
2-(cyclohexylsulfonylamino)acetamide
CID 64591564
1-cyclohexylsulfonyl-N-(2-prop-1-en-2-ylsulfanylethyl)cyclobutane-1-carboxamide
CID 89286143
N-(3-bromobutyl)cyclohexanesulfonamide
CID 114297660
3-(cyclohexylsulfonylamino)propanethioamide
CID 62667102
methyl 3-(cyclohexylsulfonylamino)-2-hydroxypropanoate
CID 113356681

Frequently Asked Questions

What is the IUPAC name of S-[2-(cyclononylsulfonylamino)ethyl] 2-(2-amino-2-methylcyclopentyl)ethanethioate?
The IUPAC name of S-[2-(cyclononylsulfonylamino)ethyl] 2-(2-amino-2-methylcyclopentyl)ethanethioate (CID 154966539) is S-[2-(cyclononylsulfonylamino)ethyl] 2-(2-amino-2-methylcyclopentyl)ethanethioate.
What is the SMILES notation for S-[2-(cyclononylsulfonylamino)ethyl] 2-(2-amino-2-methylcyclopentyl)ethanethioate?
The canonical SMILES for S-[2-(cyclononylsulfonylamino)ethyl] 2-(2-amino-2-methylcyclopentyl)ethanethioate is CC1(N)CCCC1CC(=O)SCCNS(=O)(=O)C1CCCCCCCC1.
What is the InChIKey of S-[2-(cyclononylsulfonylamino)ethyl] 2-(2-amino-2-methylcyclopentyl)ethanethioate?
The InChIKey is UWCJTUZJYUGANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O3S2/c1-19(20)12-8-9-16(19)15-18(22)25-14-13-21-26(23,24)17-10-6-4-2-3-5-7-11-17/h16-17,21H,2-15,20H2,1H3.
What are the key properties of S-[2-(cyclononylsulfonylamino)ethyl] 2-(2-amino-2-methylcyclopentyl)ethanethioate?
S-[2-(cyclononylsulfonylamino)ethyl] 2-(2-amino-2-methylcyclopentyl)ethanethioate has a molecular weight of 404.64 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(cyclononylsulfonylamino)ethyl] 2-(2-amino-2-methylcyclopentyl)ethanethioate is sourced from PubChem (CID 154966539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).