4-chloro-3-sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-ethyl-6-methylcyclohexan-1-ol;S-(1-pyridin-3-ylethyl)thiohydroxylamine

C29H35ClF3N3O2S2 — CID 145366725

About 4-chloro-3-sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-ethyl-6-methylcyclohexan-1-ol;S-(1-pyridin-3-ylethyl)thiohydroxylamine

4-chloro-3-sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-ethyl-6-methylcyclohexan-1-ol;S-(1-pyridin-3-ylethyl)thiohydroxylamine (PubChem CID 145366725) has the molecular formula C29H35ClF3N3O2S2 and a molecular weight of 614.20 g/mol. Its IUPAC name is 4-chloro-3-sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-ethyl-6-methylcyclohexan-1-ol;S-(1-pyridin-3-ylethyl)thiohydroxylamine.

Molecular Properties

• Compound Name: 4-chloro-3-sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-ethyl-6-methylcyclohexan-1-ol;S-(1-pyridin-3-ylethyl)thiohydroxylamine
• PubChem CID: 145366725
• Molecular Formula: C29H35ClF3N3O2S2
• Molecular Weight: 614.20 g/mol
• Exact Mass: 613.18
• IUPAC Name: 4-chloro-3-sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-ethyl-6-methylcyclohexan-1-ol;S-(1-pyridin-3-ylethyl)thiohydroxylamine
• SMILES: CC(SN)c1cccnc1.CCC1CCCC(C)C1O.O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S)c1
• InChI: InChI=1S/C13H7ClF3NOS.C9H18O.C7H10N2S/c14-8-2-1-6(3-11(8)20)13(19)18-7-4-9(15)12(17)10(16)5-7;1-3-8-6-4-5-7(2)9(8)10;1-6(10-8)7-3-2-4-9-5-7/h1-5,20H,(H,18,19);7-10H,3-6H2,1-2H3;2-6H,8H2,1H3
• InChIKey: OXJHQPRXBGENOQ-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 88.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.20
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-ethyl-6-methylcyclohexan-1-ol;S-(1-pyridin-3-ylethyl)thiohydroxylamine?

The IUPAC name of 4-chloro-3-sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-ethyl-6-methylcyclohexan-1-ol;S-(1-pyridin-3-ylethyl)thiohydroxylamine (CID 145366725) is 4-chloro-3-sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-ethyl-6-methylcyclohexan-1-ol;S-(1-pyridin-3-ylethyl)thiohydroxylamine.

What is the SMILES notation for 4-chloro-3-sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-ethyl-6-methylcyclohexan-1-ol;S-(1-pyridin-3-ylethyl)thiohydroxylamine?

The canonical SMILES for 4-chloro-3-sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-ethyl-6-methylcyclohexan-1-ol;S-(1-pyridin-3-ylethyl)thiohydroxylamine is CC(SN)c1cccnc1.CCC1CCCC(C)C1O.O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S)c1.

What is the InChIKey of 4-chloro-3-sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-ethyl-6-methylcyclohexan-1-ol;S-(1-pyridin-3-ylethyl)thiohydroxylamine?

The InChIKey is OXJHQPRXBGENOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3NOS.C9H18O.C7H10N2S/c14-8-2-1-6(3-11(8)20)13(19)18-7-4-9(15)12(17)10(16)5-7;1-3-8-6-4-5-7(2)9(8)10;1-6(10-8)7-3-2-4-9-5-7/h1-5,20H,(H,18,19);7-10H,3-6H2,1-2H3;2-6H,8H2,1H3.

What are the key properties of 4-chloro-3-sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-ethyl-6-methylcyclohexan-1-ol;S-(1-pyridin-3-ylethyl)thiohydroxylamine?

4-chloro-3-sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-ethyl-6-methylcyclohexan-1-ol;S-(1-pyridin-3-ylethyl)thiohydroxylamine has a molecular weight of 614.20 g/mol, XLogP of 8.24, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-ethyl-6-methylcyclohexan-1-ol;S-(1-pyridin-3-ylethyl)thiohydroxylamine is sourced from PubChem (CID 145366725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).