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

C10H12FN3O6S — CID 126824028

IUPACethyl N-[(2-fluoro-5-methyl-4-nitrophenyl)sulfonylamino]carbamate
SMILESCCOC(=O)NNS(=O)(=O)c1cc(C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C10H12FN3O6S/c1-3-20-10(15)12-13-21(18,19)9-4-6(2)8(14(16)17)5-7(9)11/h4-5,13H,3H2,1-2H3,(H,12,15)
InChIKeyOXLBAGPSHDAKKM-UHFFFAOYSA-N
MW321.29 g/mol
LogP0.98
Rot. Bonds5

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

ethyl N-[(2-fluoro-5-methyl-4-nitrophenyl)sulfonylamino]carbamate (PubChem CID 126824028) has the molecular formula C10H12FN3O6S and a molecular weight of 321.29 g/mol. Its IUPAC name is ethyl N-[(2-fluoro-5-methyl-4-nitrophenyl)sulfonylamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(2-fluoro-5-methyl-4-nitrophenyl)sulfonylamino]carbamate
PubChem CID126824028
Molecular FormulaC10H12FN3O6S
Molecular Weight321.29 g/mol
Exact Mass321.04
IUPAC Nameethyl N-[(2-fluoro-5-methyl-4-nitrophenyl)sulfonylamino]carbamate
SMILESCCOC(=O)NNS(=O)(=O)c1cc(C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C10H12FN3O6S/c1-3-20-10(15)12-13-21(18,19)9-4-6(2)8(14(16)17)5-7(9)11/h4-5,13H,3H2,1-2H3,(H,12,15)
InChIKeyOXLBAGPSHDAKKM-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-[(5-fluoro-4-methyl-2-nitrophenyl)sulfonylamino]carbamate
CID 126831124
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
2-fluoro-5-methyl-4-nitrobenzamide
CID 130894297
ethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate
CID 114416265
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
(2-fluoro-4-methyl-5-nitrophenyl)methanamine
CID 131056315
ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate
CID 15892658
2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid
CID 114416258
ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545
methyl N-[(2,4-difluorophenyl)sulfonylamino]carbamate
CID 47104395

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2-fluoro-5-methyl-4-nitrophenyl)sulfonylamino]carbamate?
The IUPAC name of ethyl N-[(2-fluoro-5-methyl-4-nitrophenyl)sulfonylamino]carbamate (CID 126824028) is ethyl N-[(2-fluoro-5-methyl-4-nitrophenyl)sulfonylamino]carbamate.
What is the SMILES notation for ethyl N-[(2-fluoro-5-methyl-4-nitrophenyl)sulfonylamino]carbamate?
The canonical SMILES for ethyl N-[(2-fluoro-5-methyl-4-nitrophenyl)sulfonylamino]carbamate is CCOC(=O)NNS(=O)(=O)c1cc(C)c([N+](=O)[O-])cc1F.
What is the InChIKey of ethyl N-[(2-fluoro-5-methyl-4-nitrophenyl)sulfonylamino]carbamate?
The InChIKey is OXLBAGPSHDAKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O6S/c1-3-20-10(15)12-13-21(18,19)9-4-6(2)8(14(16)17)5-7(9)11/h4-5,13H,3H2,1-2H3,(H,12,15).
What are the key properties of ethyl N-[(2-fluoro-5-methyl-4-nitrophenyl)sulfonylamino]carbamate?
ethyl N-[(2-fluoro-5-methyl-4-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-[(2-fluoro-5-methyl-4-nitrophenyl)sulfonylamino]carbamate is sourced from PubChem (CID 126824028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).