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

C21H26N4O4S2 — CID 10412029

IUPACtrans-(1S,2R)-N-methyl-2-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)[C@@]1(c2cccnc2)CCCC[C@@H]1CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N4O4S2/c1-22-20(30)21(17-6-4-13-23-15-17)12-3-2-5-16(21)11-14-24-31(28,29)19-9-7-18(8-10-19)25(26)27/h4,6-10,13,15-16,24H,2-3,5,11-12,14H2,1H3,(H,22,30)/t16-,21+/m1/s1
InChIKeyFUXLDUHYOMDCLQ-IERDGZPVSA-N
MW462.60 g/mol
LogP3.33
Rot. Bonds8

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

trans-(1S,2R)-N-methyl-2-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide (PubChem CID 10412029) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is trans-(1S,2R)-N-methyl-2-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Nametrans-(1S,2R)-N-methyl-2-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide
PubChem CID10412029
Molecular FormulaC21H26N4O4S2
Molecular Weight462.60 g/mol
Exact Mass462.14
IUPAC Nametrans-(1S,2R)-N-methyl-2-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)[C@@]1(c2cccnc2)CCCC[C@@H]1CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N4O4S2/c1-22-20(30)21(17-6-4-13-23-15-17)12-3-2-5-16(21)11-14-24-31(28,29)19-9-7-18(8-10-19)25(26)27/h4,6-10,13,15-16,24H,2-3,5,11-12,14H2,1H3,(H,22,30)/t16-,21+/m1/s1
InChIKeyFUXLDUHYOMDCLQ-IERDGZPVSA-N
XLogP3.33
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-N-methyl-2-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The IUPAC name of trans-(1S,2R)-N-methyl-2-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide (CID 10412029) is trans-(1S,2R)-N-methyl-2-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide.
What is the SMILES notation for trans-(1S,2R)-N-methyl-2-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The canonical SMILES for trans-(1S,2R)-N-methyl-2-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide is CNC(=S)[C@@]1(c2cccnc2)CCCC[C@@H]1CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of trans-(1S,2R)-N-methyl-2-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The InChIKey is FUXLDUHYOMDCLQ-IERDGZPVSA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-22-20(30)21(17-6-4-13-23-15-17)12-3-2-5-16(21)11-14-24-31(28,29)19-9-7-18(8-10-19)25(26)27/h4,6-10,13,15-16,24H,2-3,5,11-12,14H2,1H3,(H,22,30)/t16-,21+/m1/s1.
What are the key properties of trans-(1S,2R)-N-methyl-2-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide?
trans-(1S,2R)-N-methyl-2-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide has a molecular weight of 462.60 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-N-methyl-2-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide is sourced from PubChem (CID 10412029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).