3-[2-(3,4-difluorophenoxy)ethylamino]-5-nitrobenzenesulfonamide

C14H13F2N3O5S — CID 133291767

IUPAC3-[2-(3,4-difluorophenoxy)ethylamino]-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(NCCOc2ccc(F)c(F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13F2N3O5S/c15-13-2-1-11(8-14(13)16)24-4-3-18-9-5-10(19(20)21)7-12(6-9)25(17,22)23/h1-2,5-8,18H,3-4H2,(H2,17,22,23)
InChIKeyFSQZBIGXRDPINA-UHFFFAOYSA-N
MW373.34 g/mol
LogP2.01
Rot. Bonds7

About 3-[2-(3,4-difluorophenoxy)ethylamino]-5-nitrobenzenesulfonamide

3-[2-(3,4-difluorophenoxy)ethylamino]-5-nitrobenzenesulfonamide (PubChem CID 133291767) has the molecular formula C14H13F2N3O5S and a molecular weight of 373.34 g/mol. Its IUPAC name is 3-[2-(3,4-difluorophenoxy)ethylamino]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-[2-(3,4-difluorophenoxy)ethylamino]-5-nitrobenzenesulfonamide
PubChem CID133291767
Molecular FormulaC14H13F2N3O5S
Molecular Weight373.34 g/mol
Exact Mass373.05
IUPAC Name3-[2-(3,4-difluorophenoxy)ethylamino]-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(NCCOc2ccc(F)c(F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13F2N3O5S/c15-13-2-1-11(8-14(13)16)24-4-3-18-9-5-10(19(20)21)7-12(6-9)25(17,22)23/h1-2,5-8,18H,3-4H2,(H2,17,22,23)
InChIKeyFSQZBIGXRDPINA-UHFFFAOYSA-N
XLogP2.01
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide
CID 133308700
2-[2-(4-chlorophenoxy)ethylamino]-5-nitrobenzenesulfonamide
CID 55377873
3-[(3-hydroxy-3-phenylbutyl)amino]-5-nitrobenzenesulfonamide
CID 133495857
4-[2-(3-nitrophenoxy)ethoxy]benzenesulfonamide
CID 32706977
N-[2-(3,4-difluorophenoxy)ethyl]benzenesulfonamide
CID 113102513
N-[2-(3,4-difluorophenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 113102526
4-[2-(4-nitroanilino)ethoxy]aniline
CID 63237676
3-nitro-5-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide
CID 133296877
3-chloro-N-[2-(3,4-difluorophenoxy)ethyl]aniline
CID 62597196
2-(3-methoxy-5-nitroanilino)ethanesulfonamide
CID 80724085
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
2-bromo-5-chloro-N-[2-(4-nitrophenoxy)ethyl]aniline
CID 81280909

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-difluorophenoxy)ethylamino]-5-nitrobenzenesulfonamide?
The IUPAC name of 3-[2-(3,4-difluorophenoxy)ethylamino]-5-nitrobenzenesulfonamide (CID 133291767) is 3-[2-(3,4-difluorophenoxy)ethylamino]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-[2-(3,4-difluorophenoxy)ethylamino]-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-[2-(3,4-difluorophenoxy)ethylamino]-5-nitrobenzenesulfonamide is NS(=O)(=O)c1cc(NCCOc2ccc(F)c(F)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[2-(3,4-difluorophenoxy)ethylamino]-5-nitrobenzenesulfonamide?
The InChIKey is FSQZBIGXRDPINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O5S/c15-13-2-1-11(8-14(13)16)24-4-3-18-9-5-10(19(20)21)7-12(6-9)25(17,22)23/h1-2,5-8,18H,3-4H2,(H2,17,22,23).
What are the key properties of 3-[2-(3,4-difluorophenoxy)ethylamino]-5-nitrobenzenesulfonamide?
3-[2-(3,4-difluorophenoxy)ethylamino]-5-nitrobenzenesulfonamide has a molecular weight of 373.34 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-difluorophenoxy)ethylamino]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 133291767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).