methyl N-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[(2,2,2-trifluoro-1-methylsulfonylethyl)amino]pyrazol-5-yl]carbamate

C15H11Cl2F8N5O4S2 — CID 140530534

About methyl N-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[(2,2,2-trifluoro-1-methylsulfonylethyl)amino]pyrazol-5-yl]carbamate

methyl N-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[(2,2,2-trifluoro-1-methylsulfonylethyl)amino]pyrazol-5-yl]carbamate (PubChem CID 140530534) has the molecular formula C15H11Cl2F8N5O4S2 and a molecular weight of 612.31 g/mol. Its IUPAC name is methyl N-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[(2,2,2-trifluoro-1-methylsulfonylethyl)amino]pyrazol-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[(2,2,2-trifluoro-1-methylsulfonylethyl)amino]pyrazol-5-yl]carbamate
• PubChem CID: 140530534
• Molecular Formula: C15H11Cl2F8N5O4S2
• Molecular Weight: 612.31 g/mol
• Exact Mass: 610.95
• IUPAC Name: methyl N-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[(2,2,2-trifluoro-1-methylsulfonylethyl)amino]pyrazol-5-yl]carbamate
• SMILES: COC(=O)Nc1c(NC(C(F)(F)F)S(C)(=O)=O)c(C#N)nn1-c1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl
• InChI: InChI=1S/C15H11Cl2F8N5O4S2/c1-34-14(31)28-12-10(27-13(15(18,19)20)35(2,32)33)9(5-26)29-30(12)11-7(16)3-6(4-8(11)17)36(21,22,23,24)25/h3-4,13,27H,1-2H3,(H,28,31)
• InChIKey: BOOJMPHVAJHPKH-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 126.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.31
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[(2,2,2-trifluoro-1-methylsulfonylethyl)amino]pyrazol-5-yl]carbamate?

The IUPAC name of methyl N-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[(2,2,2-trifluoro-1-methylsulfonylethyl)amino]pyrazol-5-yl]carbamate (CID 140530534) is methyl N-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[(2,2,2-trifluoro-1-methylsulfonylethyl)amino]pyrazol-5-yl]carbamate.

What is the SMILES notation for methyl N-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[(2,2,2-trifluoro-1-methylsulfonylethyl)amino]pyrazol-5-yl]carbamate?

The canonical SMILES for methyl N-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[(2,2,2-trifluoro-1-methylsulfonylethyl)amino]pyrazol-5-yl]carbamate is COC(=O)Nc1c(NC(C(F)(F)F)S(C)(=O)=O)c(C#N)nn1-c1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl.

What is the InChIKey of methyl N-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[(2,2,2-trifluoro-1-methylsulfonylethyl)amino]pyrazol-5-yl]carbamate?

The InChIKey is BOOJMPHVAJHPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F8N5O4S2/c1-34-14(31)28-12-10(27-13(15(18,19)20)35(2,32)33)9(5-26)29-30(12)11-7(16)3-6(4-8(11)17)36(21,22,23,24)25/h3-4,13,27H,1-2H3,(H,28,31).

What are the key properties of methyl N-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[(2,2,2-trifluoro-1-methylsulfonylethyl)amino]pyrazol-5-yl]carbamate?

methyl N-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[(2,2,2-trifluoro-1-methylsulfonylethyl)amino]pyrazol-5-yl]carbamate has a molecular weight of 612.31 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-[(2,2,2-trifluoro-1-methylsulfonylethyl)amino]pyrazol-5-yl]carbamate is sourced from PubChem (CID 140530534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).