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

C21H25F2N3O2S2 — CID 10026938

IUPACtrans-(1S,2R)-2-[2-[(3,4-difluorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)[C@@]1(c2cccnc2)CCCC[C@@H]1CCNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C21H25F2N3O2S2/c1-24-20(29)21(16-6-4-11-25-14-16)10-3-2-5-15(21)9-12-26-30(27,28)17-7-8-18(22)19(23)13-17/h4,6-8,11,13-15,26H,2-3,5,9-10,12H2,1H3,(H,24,29)/t15-,21+/m1/s1
InChIKeyJHOFTIXFQSLUDA-VFNWGFHPSA-N
MW453.58 g/mol
LogP3.70
Rot. Bonds7

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

trans-(1S,2R)-2-[2-[(3,4-difluorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide (PubChem CID 10026938) has the molecular formula C21H25F2N3O2S2 and a molecular weight of 453.58 g/mol. Its IUPAC name is trans-(1S,2R)-2-[2-[(3,4-difluorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[2-[(3,4-difluorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
PubChem CID10026938
Molecular FormulaC21H25F2N3O2S2
Molecular Weight453.58 g/mol
Exact Mass453.14
IUPAC Nametrans-(1S,2R)-2-[2-[(3,4-difluorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)[C@@]1(c2cccnc2)CCCC[C@@H]1CCNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C21H25F2N3O2S2/c1-24-20(29)21(16-6-4-11-25-14-16)10-3-2-5-15(21)9-12-26-30(27,28)17-7-8-18(22)19(23)13-17/h4,6-8,11,13-15,26H,2-3,5,9-10,12H2,1H3,(H,24,29)/t15-,21+/m1/s1
InChIKeyJHOFTIXFQSLUDA-VFNWGFHPSA-N
XLogP3.70
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.70
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-[(3,4-difluorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The IUPAC name of trans-(1S,2R)-2-[2-[(3,4-difluorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide (CID 10026938) is trans-(1S,2R)-2-[2-[(3,4-difluorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide.
What is the SMILES notation for trans-(1S,2R)-2-[2-[(3,4-difluorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The canonical SMILES for trans-(1S,2R)-2-[2-[(3,4-difluorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide is CNC(=S)[C@@]1(c2cccnc2)CCCC[C@@H]1CCNS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of trans-(1S,2R)-2-[2-[(3,4-difluorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The InChIKey is JHOFTIXFQSLUDA-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H25F2N3O2S2/c1-24-20(29)21(16-6-4-11-25-14-16)10-3-2-5-15(21)9-12-26-30(27,28)17-7-8-18(22)19(23)13-17/h4,6-8,11,13-15,26H,2-3,5,9-10,12H2,1H3,(H,24,29)/t15-,21+/m1/s1.
What are the key properties of trans-(1S,2R)-2-[2-[(3,4-difluorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
trans-(1S,2R)-2-[2-[(3,4-difluorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide has a molecular weight of 453.58 g/mol, XLogP of 3.70, 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-[(3,4-difluorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide is sourced from PubChem (CID 10026938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).