2-(4-cyano-2-nitrophenyl)sulfanylethyl N-[4-(trifluoromethoxy)phenyl]carbamate

C17H12F3N3O5S — CID 2740718

IUPAC2-(4-cyano-2-nitrophenyl)sulfanylethyl N-[4-(trifluoromethoxy)phenyl]carbamate
SMILESN#Cc1ccc(SCCOC(=O)Nc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12F3N3O5S/c18-17(19,20)28-13-4-2-12(3-5-13)22-16(24)27-7-8-29-15-6-1-11(10-21)9-14(15)23(25)26/h1-6,9H,7-8H2,(H,22,24)
InChIKeyDJJKPVUMXHHTEB-UHFFFAOYSA-N
MW427.36 g/mol
LogP4.71
Rot. Bonds7

About 2-(4-cyano-2-nitrophenyl)sulfanylethyl N-[4-(trifluoromethoxy)phenyl]carbamate

2-(4-cyano-2-nitrophenyl)sulfanylethyl N-[4-(trifluoromethoxy)phenyl]carbamate (PubChem CID 2740718) has the molecular formula C17H12F3N3O5S and a molecular weight of 427.36 g/mol. Its IUPAC name is 2-(4-cyano-2-nitrophenyl)sulfanylethyl N-[4-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Name2-(4-cyano-2-nitrophenyl)sulfanylethyl N-[4-(trifluoromethoxy)phenyl]carbamate
PubChem CID2740718
Molecular FormulaC17H12F3N3O5S
Molecular Weight427.36 g/mol
Exact Mass427.04
IUPAC Name2-(4-cyano-2-nitrophenyl)sulfanylethyl N-[4-(trifluoromethoxy)phenyl]carbamate
SMILESN#Cc1ccc(SCCOC(=O)Nc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12F3N3O5S/c18-17(19,20)28-13-4-2-12(3-5-13)22-16(24)27-7-8-29-15-6-1-11(10-21)9-14(15)23(25)26/h1-6,9H,7-8H2,(H,22,24)
InChIKeyDJJKPVUMXHHTEB-UHFFFAOYSA-N
XLogP4.71
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyano-2-nitrophenyl)sulfanylethyl 4-chlorobenzoate
CID 2740699
2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2083460
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(4-cyanophenoxy)acetate
CID 7843207
1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 69012561
2-[1-[(4-cyano-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65443523
2-hydroxyethyl N-(4-cyanophenyl)carbamate
CID 79345947
(2-cyanophenyl) N-[4-(trifluoromethoxy)phenyl]carbamate
CID 155548457
2-nitro-5-(trifluoromethoxy)benzonitrile
CID 45073540
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1271356
2-cyano-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 3443288
4-(2-amino-5-methoxyphenyl)sulfanyl-3-nitrobenzonitrile
CID 86702709
2-cyano-N-[2-nitro-4-(trifluoromethoxy)phenyl]acetamide
CID 168520063

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-nitrophenyl)sulfanylethyl N-[4-(trifluoromethoxy)phenyl]carbamate?
The IUPAC name of 2-(4-cyano-2-nitrophenyl)sulfanylethyl N-[4-(trifluoromethoxy)phenyl]carbamate (CID 2740718) is 2-(4-cyano-2-nitrophenyl)sulfanylethyl N-[4-(trifluoromethoxy)phenyl]carbamate.
What is the SMILES notation for 2-(4-cyano-2-nitrophenyl)sulfanylethyl N-[4-(trifluoromethoxy)phenyl]carbamate?
The canonical SMILES for 2-(4-cyano-2-nitrophenyl)sulfanylethyl N-[4-(trifluoromethoxy)phenyl]carbamate is N#Cc1ccc(SCCOC(=O)Nc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-cyano-2-nitrophenyl)sulfanylethyl N-[4-(trifluoromethoxy)phenyl]carbamate?
The InChIKey is DJJKPVUMXHHTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O5S/c18-17(19,20)28-13-4-2-12(3-5-13)22-16(24)27-7-8-29-15-6-1-11(10-21)9-14(15)23(25)26/h1-6,9H,7-8H2,(H,22,24).
What are the key properties of 2-(4-cyano-2-nitrophenyl)sulfanylethyl N-[4-(trifluoromethoxy)phenyl]carbamate?
2-(4-cyano-2-nitrophenyl)sulfanylethyl N-[4-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 427.36 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-nitrophenyl)sulfanylethyl N-[4-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 2740718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).