[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate

C22H18N2O8S — CID 26070532

IUPAC[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H18N2O8S/c25-22(23-16-7-10-20-21(13-16)31-12-2-11-30-20)15-5-8-18(9-6-15)32-33(28,29)19-4-1-3-17(14-19)24(26)27/h1,3-10,13-14H,2,11-12H2,(H,23,25)
InChIKeyFFSLDDFURMNGBS-UHFFFAOYSA-N
MW470.46 g/mol
LogP3.78
Rot. Bonds6

About [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate

[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate (PubChem CID 26070532) has the molecular formula C22H18N2O8S and a molecular weight of 470.46 g/mol. Its IUPAC name is [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate
PubChem CID26070532
Molecular FormulaC22H18N2O8S
Molecular Weight470.46 g/mol
Exact Mass470.08
IUPAC Name[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H18N2O8S/c25-22(23-16-7-10-20-21(13-16)31-12-2-11-30-20)15-5-8-18(9-6-15)32-33(28,29)19-4-1-3-17(14-19)24(26)27/h1,3-10,13-14H,2,11-12H2,(H,23,25)
InChIKeyFFSLDDFURMNGBS-UHFFFAOYSA-N
XLogP3.78
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26252851
[4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26364572
[4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26412704
[4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26800950
[4-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55496864
methyl 3-[[4-(3-nitrophenyl)sulfonyloxybenzoyl]amino]thiophene-2-carboxylate
CID 26704916
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(phenylsulfamoyl)benzamide
CID 26712382
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
[4-[(2-methyl-4-propan-2-yloxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55887041
(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 26712426
[4-[[1-(ethylcarbamoyl)cyclohexyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55967538

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate?
The IUPAC name of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate (CID 26070532) is [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate is O=C(Nc1ccc2c(c1)OCCCO2)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate?
The InChIKey is FFSLDDFURMNGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O8S/c25-22(23-16-7-10-20-21(13-16)31-12-2-11-30-20)15-5-8-18(9-6-15)32-33(28,29)19-4-1-3-17(14-19)24(26)27/h1,3-10,13-14H,2,11-12H2,(H,23,25).
What are the key properties of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate?
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate has a molecular weight of 470.46 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 26070532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).