ethyl N-[(5-fluoro-4-methyl-2-nitrophenyl)sulfonylamino]carbamate

C10H12FN3O6S — CID 126831124

IUPACethyl N-[(5-fluoro-4-methyl-2-nitrophenyl)sulfonylamino]carbamate
SMILESCCOC(=O)NNS(=O)(=O)c1cc(F)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12FN3O6S/c1-3-20-10(15)12-13-21(18,19)9-5-7(11)6(2)4-8(9)14(16)17/h4-5,13H,3H2,1-2H3,(H,12,15)
InChIKeyJQEZVAAIPYNZDL-UHFFFAOYSA-N
MW321.29 g/mol
LogP0.98
Rot. Bonds5

About ethyl N-[(5-fluoro-4-methyl-2-nitrophenyl)sulfonylamino]carbamate

ethyl N-[(5-fluoro-4-methyl-2-nitrophenyl)sulfonylamino]carbamate (PubChem CID 126831124) has the molecular formula C10H12FN3O6S and a molecular weight of 321.29 g/mol. Its IUPAC name is ethyl N-[(5-fluoro-4-methyl-2-nitrophenyl)sulfonylamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(5-fluoro-4-methyl-2-nitrophenyl)sulfonylamino]carbamate
PubChem CID126831124
Molecular FormulaC10H12FN3O6S
Molecular Weight321.29 g/mol
Exact Mass321.04
IUPAC Nameethyl N-[(5-fluoro-4-methyl-2-nitrophenyl)sulfonylamino]carbamate
SMILESCCOC(=O)NNS(=O)(=O)c1cc(F)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12FN3O6S/c1-3-20-10(15)12-13-21(18,19)9-5-7(11)6(2)4-8(9)14(16)17/h4-5,13H,3H2,1-2H3,(H,12,15)
InChIKeyJQEZVAAIPYNZDL-UHFFFAOYSA-N
XLogP0.98
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 50.98
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'}

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Related Compounds

ethyl N-[(2-fluoro-5-methyl-4-nitrophenyl)sulfonylamino]carbamate
CID 126824028
2-(4-fluoro-5-methyl-2-nitroanilino)acetamide
CID 103591433
ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate
CID 80719162
ethyl N-[(3,4-dimethoxyphenyl)sulfonylamino]carbamate
CID 26970116
ethyl N-[(2,6-dichloro-3-pyridinyl)sulfonylamino]carbamate
CID 51129533
ethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate
CID 23335980
2-hydroxy-3-methyl-N'-(2-nitrophenyl)sulfonylbenzohydrazide
CID 1009772
ethyl N-(4-chloro-2,6-difluoro-3-nitrophenyl)carbamate
CID 18315089
4-(5-fluoro-4-methyl-2-nitroanilino)-2,5-dimethylbenzenesulfonic acid
CID 21343205
ethyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate
CID 134109429
2-(2-fluoro-4-methyl-5-nitrophenyl)-2-oxoacetic acid
CID 165489026
3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
CID 103591110

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(5-fluoro-4-methyl-2-nitrophenyl)sulfonylamino]carbamate?
The IUPAC name of ethyl N-[(5-fluoro-4-methyl-2-nitrophenyl)sulfonylamino]carbamate (CID 126831124) is ethyl N-[(5-fluoro-4-methyl-2-nitrophenyl)sulfonylamino]carbamate.
What is the SMILES notation for ethyl N-[(5-fluoro-4-methyl-2-nitrophenyl)sulfonylamino]carbamate?
The canonical SMILES for ethyl N-[(5-fluoro-4-methyl-2-nitrophenyl)sulfonylamino]carbamate is CCOC(=O)NNS(=O)(=O)c1cc(F)c(C)cc1[N+](=O)[O-].
What is the InChIKey of ethyl N-[(5-fluoro-4-methyl-2-nitrophenyl)sulfonylamino]carbamate?
The InChIKey is JQEZVAAIPYNZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O6S/c1-3-20-10(15)12-13-21(18,19)9-5-7(11)6(2)4-8(9)14(16)17/h4-5,13H,3H2,1-2H3,(H,12,15).
What are the key properties of ethyl N-[(5-fluoro-4-methyl-2-nitrophenyl)sulfonylamino]carbamate?
ethyl N-[(5-fluoro-4-methyl-2-nitrophenyl)sulfonylamino]carbamate has a molecular weight of 321.29 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(5-fluoro-4-methyl-2-nitrophenyl)sulfonylamino]carbamate is sourced from PubChem (CID 126831124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).