ethyl N-[2-nitro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate

C16H16F5N3O4S — CID 134493540

IUPACethyl N-[2-nitro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2cccc(S(F)(F)(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16F5N3O4S/c1-2-28-16(25)23-14-7-6-12(9-15(14)24(26)27)22-10-11-4-3-5-13(8-11)29(17,18,19,20)21/h3-9,22H,2,10H2,1H3,(H,23,25)
InChIKeyNNUWTQAJGCRBBP-UHFFFAOYSA-N
MW441.38 g/mol
LogP6.43
Rot. Bonds7

About ethyl N-[2-nitro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate

ethyl N-[2-nitro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate (PubChem CID 134493540) has the molecular formula C16H16F5N3O4S and a molecular weight of 441.38 g/mol. Its IUPAC name is ethyl N-[2-nitro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-nitro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate
PubChem CID134493540
Molecular FormulaC16H16F5N3O4S
Molecular Weight441.38 g/mol
Exact Mass441.08
IUPAC Nameethyl N-[2-nitro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2cccc(S(F)(F)(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16F5N3O4S/c1-2-28-16(25)23-14-7-6-12(9-15(14)24(26)27)22-10-11-4-3-5-13(8-11)29(17,18,19,20)21/h3-9,22H,2,10H2,1H3,(H,23,25)
InChIKeyNNUWTQAJGCRBBP-UHFFFAOYSA-N
XLogP6.43
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.38
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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3-[(3-methyl-4-nitroanilino)methyl]benzamide
CID 60969386
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride
CID 10020110
benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-[(4-fluorophenyl)methyl]carbamate
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4-chloro-N-[(3-ethoxyphenyl)methyl]-3-nitroaniline
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-nitro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate?
The IUPAC name of ethyl N-[2-nitro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate (CID 134493540) is ethyl N-[2-nitro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-nitro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate?
The canonical SMILES for ethyl N-[2-nitro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate is CCOC(=O)Nc1ccc(NCc2cccc(S(F)(F)(F)(F)F)c2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl N-[2-nitro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate?
The InChIKey is NNUWTQAJGCRBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F5N3O4S/c1-2-28-16(25)23-14-7-6-12(9-15(14)24(26)27)22-10-11-4-3-5-13(8-11)29(17,18,19,20)21/h3-9,22H,2,10H2,1H3,(H,23,25).
What are the key properties of ethyl N-[2-nitro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate?
ethyl N-[2-nitro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate has a molecular weight of 441.38 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-nitro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate is sourced from PubChem (CID 134493540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).