2-[2-(benzenesulfonamido)ethyl]-N-ethyl-1-pyridin-3-ylcyclohexane-1-carbothioamide

C22H29N3O2S2 — CID 23175715

IUPAC2-[2-(benzenesulfonamido)ethyl]-N-ethyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCCNC(=S)C1(c2cccnc2)CCCCC1CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H29N3O2S2/c1-2-24-21(28)22(19-10-8-15-23-17-19)14-7-6-9-18(22)13-16-25-29(26,27)20-11-4-3-5-12-20/h3-5,8,10-12,15,17-18,25H,2,6-7,9,13-14,16H2,1H3,(H,24,28)
InChIKeyGUWPMALGUHGCGE-UHFFFAOYSA-N
MW431.63 g/mol
LogP3.82
Rot. Bonds8

About 2-[2-(benzenesulfonamido)ethyl]-N-ethyl-1-pyridin-3-ylcyclohexane-1-carbothioamide

2-[2-(benzenesulfonamido)ethyl]-N-ethyl-1-pyridin-3-ylcyclohexane-1-carbothioamide (PubChem CID 23175715) has the molecular formula C22H29N3O2S2 and a molecular weight of 431.63 g/mol. Its IUPAC name is 2-[2-(benzenesulfonamido)ethyl]-N-ethyl-1-pyridin-3-ylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name2-[2-(benzenesulfonamido)ethyl]-N-ethyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
PubChem CID23175715
Molecular FormulaC22H29N3O2S2
Molecular Weight431.63 g/mol
Exact Mass431.17
IUPAC Name2-[2-(benzenesulfonamido)ethyl]-N-ethyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCCNC(=S)C1(c2cccnc2)CCCCC1CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H29N3O2S2/c1-2-24-21(28)22(19-10-8-15-23-17-19)14-7-6-9-18(22)13-16-25-29(26,27)20-11-4-3-5-12-20/h3-5,8,10-12,15,17-18,25H,2,6-7,9,13-14,16H2,1H3,(H,24,28)
InChIKeyGUWPMALGUHGCGE-UHFFFAOYSA-N
XLogP3.82
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2R)-2-[2-[[N-(benzenesulfonyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 10322636
N-methyl-2-[2-(propylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 23175721
N-methyl-1-pyridin-3-yl-2-[2-(thiophen-2-ylsulfonylamino)ethyl]cyclohexane-1-carbothioamide
CID 23175733
N-methyl-2-[2-(propan-2-ylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 23175722
trans-(1S,2R)-2-(2-hydroxyethyl)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 10084971
trans-(1S,2R)-2-(2-aminoethyl)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 10107563
methyl 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]acetate
CID 10425279
2-hydroxy-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 19794558
[2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] butanoate
CID 19794564
[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate
CID 22847522
N-propylpyridine-3-sulfonamide
CID 43258995
N-(3,3-diphenylpropyl)pyridine-3-sulfonamide
CID 25036176

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonamido)ethyl]-N-ethyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The IUPAC name of 2-[2-(benzenesulfonamido)ethyl]-N-ethyl-1-pyridin-3-ylcyclohexane-1-carbothioamide (CID 23175715) is 2-[2-(benzenesulfonamido)ethyl]-N-ethyl-1-pyridin-3-ylcyclohexane-1-carbothioamide.
What is the SMILES notation for 2-[2-(benzenesulfonamido)ethyl]-N-ethyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The canonical SMILES for 2-[2-(benzenesulfonamido)ethyl]-N-ethyl-1-pyridin-3-ylcyclohexane-1-carbothioamide is CCNC(=S)C1(c2cccnc2)CCCCC1CCNS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-(benzenesulfonamido)ethyl]-N-ethyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The InChIKey is GUWPMALGUHGCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S2/c1-2-24-21(28)22(19-10-8-15-23-17-19)14-7-6-9-18(22)13-16-25-29(26,27)20-11-4-3-5-12-20/h3-5,8,10-12,15,17-18,25H,2,6-7,9,13-14,16H2,1H3,(H,24,28).
What are the key properties of 2-[2-(benzenesulfonamido)ethyl]-N-ethyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
2-[2-(benzenesulfonamido)ethyl]-N-ethyl-1-pyridin-3-ylcyclohexane-1-carbothioamide has a molecular weight of 431.63 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonamido)ethyl]-N-ethyl-1-pyridin-3-ylcyclohexane-1-carbothioamide is sourced from PubChem (CID 23175715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).