trans-(1S,2R)-2-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide

C21H26ClN3O2S2 — CID 10049508

IUPACtrans-(1S,2R)-2-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)[C@@]1(c2cccnc2)CCCC[C@@H]1CCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O2S2/c1-23-20(28)21(17-6-4-13-24-15-17)12-3-2-5-16(21)11-14-25-29(26,27)19-9-7-18(22)8-10-19/h4,6-10,13,15-16,25H,2-3,5,11-12,14H2,1H3,(H,23,28)/t16-,21+/m1/s1
InChIKeyRSTOJAZSBWPFJB-IERDGZPVSA-N
MW452.05 g/mol
LogP4.08
Rot. Bonds7

About trans-(1S,2R)-2-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide

trans-(1S,2R)-2-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide (PubChem CID 10049508) has the molecular formula C21H26ClN3O2S2 and a molecular weight of 452.05 g/mol. Its IUPAC name is trans-(1S,2R)-2-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
PubChem CID10049508
Molecular FormulaC21H26ClN3O2S2
Molecular Weight452.05 g/mol
Exact Mass451.12
IUPAC Nametrans-(1S,2R)-2-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)[C@@]1(c2cccnc2)CCCC[C@@H]1CCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O2S2/c1-23-20(28)21(17-6-4-13-24-15-17)12-3-2-5-16(21)11-14-25-29(26,27)19-9-7-18(22)8-10-19/h4,6-10,13,15-16,25H,2-3,5,11-12,14H2,1H3,(H,23,28)/t16-,21+/m1/s1
InChIKeyRSTOJAZSBWPFJB-IERDGZPVSA-N
XLogP4.08
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.05
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The IUPAC name of trans-(1S,2R)-2-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide (CID 10049508) is trans-(1S,2R)-2-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide.
What is the SMILES notation for trans-(1S,2R)-2-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The canonical SMILES for trans-(1S,2R)-2-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide is CNC(=S)[C@@]1(c2cccnc2)CCCC[C@@H]1CCNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of trans-(1S,2R)-2-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The InChIKey is RSTOJAZSBWPFJB-IERDGZPVSA-N. The full InChI is InChI=1S/C21H26ClN3O2S2/c1-23-20(28)21(17-6-4-13-24-15-17)12-3-2-5-16(21)11-14-25-29(26,27)19-9-7-18(22)8-10-19/h4,6-10,13,15-16,25H,2-3,5,11-12,14H2,1H3,(H,23,28)/t16-,21+/m1/s1.
What are the key properties of trans-(1S,2R)-2-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
trans-(1S,2R)-2-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide has a molecular weight of 452.05 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide is sourced from PubChem (CID 10049508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).