N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C18H18F3N3O6S — CID 27664660

IUPACN-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H18F3N3O6S/c19-18(20,21)12-2-4-14(15(10-12)24(25)26)22-6-7-23-31(27,28)13-3-5-16-17(11-13)30-9-1-8-29-16/h2-5,10-11,22-23H,1,6-9H2
InChIKeyHZSBILOVACSQRI-UHFFFAOYSA-N
MW461.42 g/mol
LogP3.17
Rot. Bonds7

About N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 27664660) has the molecular formula C18H18F3N3O6S and a molecular weight of 461.42 g/mol. Its IUPAC name is N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID27664660
Molecular FormulaC18H18F3N3O6S
Molecular Weight461.42 g/mol
Exact Mass461.09
IUPAC NameN-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H18F3N3O6S/c19-18(20,21)12-2-4-14(15(10-12)24(25)26)22-6-7-23-31(27,28)13-3-5-16-17(11-13)30-9-1-8-29-16/h2-5,10-11,22-23H,1,6-9H2
InChIKeyHZSBILOVACSQRI-UHFFFAOYSA-N
XLogP3.17
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
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

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
CID 75415547
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide
CID 2924955
4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 4842075
N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 133405796
N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119960215
N-(3-methylsulfonylpropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 61038226
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 24549955
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 4780898
N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 55405694
2-nitro-N-(2,2,3,3-tetrafluoropropyl)-4-(trifluoromethyl)aniline
CID 106293843
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3934566

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 27664660) is N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCNS(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is HZSBILOVACSQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O6S/c19-18(20,21)12-2-4-14(15(10-12)24(25)26)22-6-7-23-31(27,28)13-3-5-16-17(11-13)30-9-1-8-29-16/h2-5,10-11,22-23H,1,6-9H2.
What are the key properties of N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 461.42 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 27664660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).