2-[[3-[3-[[2-(hydroperoxymethyl)-6-nitrophenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]-3-nitrobenzoic acid

C28H22N4O12S — CID 59936134

IUPAC2-[[3-[3-[[2-(hydroperoxymethyl)-6-nitrophenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1C(=O)Nc1cccc(S(=O)Oc2cccc(NOCc3c(COO)cccc3[N+](=O)[O-])c2)c1
InChIInChI=1S/C28H22N4O12S/c33-27(26-22(28(34)35)10-4-12-25(26)32(38)39)29-18-6-3-9-21(14-18)45(41)44-20-8-2-7-19(13-20)30-42-16-23-17(15-43-40)5-1-11-24(23)31(36)37/h1-14,30,40H,15-16H2,(H,29,33)(H,34,35)
InChIKeyJYZSLOWQEOKKKF-UHFFFAOYSA-N
MW638.57 g/mol
LogP5.09
Rot. Bonds14

About 2-[[3-[3-[[2-(hydroperoxymethyl)-6-nitrophenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]-3-nitrobenzoic acid

2-[[3-[3-[[2-(hydroperoxymethyl)-6-nitrophenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]-3-nitrobenzoic acid (PubChem CID 59936134) has the molecular formula C28H22N4O12S and a molecular weight of 638.57 g/mol. Its IUPAC name is 2-[[3-[3-[[2-(hydroperoxymethyl)-6-nitrophenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[3-[3-[[2-(hydroperoxymethyl)-6-nitrophenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]-3-nitrobenzoic acid
PubChem CID59936134
Molecular FormulaC28H22N4O12S
Molecular Weight638.57 g/mol
Exact Mass638.10
IUPAC Name2-[[3-[3-[[2-(hydroperoxymethyl)-6-nitrophenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1C(=O)Nc1cccc(S(=O)Oc2cccc(NOCc3c(COO)cccc3[N+](=O)[O-])c2)c1
InChIInChI=1S/C28H22N4O12S/c33-27(26-22(28(34)35)10-4-12-25(26)32(38)39)29-18-6-3-9-21(14-18)45(41)44-20-8-2-7-19(13-20)30-42-16-23-17(15-43-40)5-1-11-24(23)31(36)37/h1-14,30,40H,15-16H2,(H,29,33)(H,34,35)
InChIKeyJYZSLOWQEOKKKF-UHFFFAOYSA-N
XLogP5.09
TPSA229.70 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.57
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-aminoperoxy-2-[[3-[3-[[2-(hydroperoxymethyl)phenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]benzoic acid
CID 59936051
2-[[4-[[4-[(2-carboxy-6-nitrobenzoyl)amino]-3-ethylphenyl]methyl]-2-ethylanilino]oxymethyl]-3-nitrobenzoic acid
CID 20733361
2-nitro-N-(3-phenylmethoxyphenyl)benzamide
CID 17085980
4-[(2-carboxy-6-nitrobenzoyl)amino]-2-oxidobenzoate
CID 54707581
2-nitro-N-[3-(2-phenylethoxy)phenyl]benzamide
CID 17142104
2-[4-[[4-[[2-(hydroperoxymethyl)-6-methylphenyl]methylperoxy]phenoxy]methoxy]phenoxy]carbonyl-3-nitrobenzoic acid
CID 59935700
2-nitro-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154668
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
2-[[4-[(2-carboxy-4-nitrobenzoyl)amino]anilino]oxymethyl]-5-nitrobenzoic acid
CID 20733128
2-chloro-5-nitro-N-(3-phenylmethoxyphenyl)benzamide
CID 130176587
CID 70569621
CID 70569621
2-[(3-iodophenoxy)methyl]-6-nitrobenzoic acid
CID 104825148

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[[2-(hydroperoxymethyl)-6-nitrophenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]-3-nitrobenzoic acid?
The IUPAC name of 2-[[3-[3-[[2-(hydroperoxymethyl)-6-nitrophenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]-3-nitrobenzoic acid (CID 59936134) is 2-[[3-[3-[[2-(hydroperoxymethyl)-6-nitrophenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[[3-[3-[[2-(hydroperoxymethyl)-6-nitrophenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]-3-nitrobenzoic acid?
The canonical SMILES for 2-[[3-[3-[[2-(hydroperoxymethyl)-6-nitrophenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]-3-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1C(=O)Nc1cccc(S(=O)Oc2cccc(NOCc3c(COO)cccc3[N+](=O)[O-])c2)c1.
What is the InChIKey of 2-[[3-[3-[[2-(hydroperoxymethyl)-6-nitrophenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]-3-nitrobenzoic acid?
The InChIKey is JYZSLOWQEOKKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O12S/c33-27(26-22(28(34)35)10-4-12-25(26)32(38)39)29-18-6-3-9-21(14-18)45(41)44-20-8-2-7-19(13-20)30-42-16-23-17(15-43-40)5-1-11-24(23)31(36)37/h1-14,30,40H,15-16H2,(H,29,33)(H,34,35).
What are the key properties of 2-[[3-[3-[[2-(hydroperoxymethyl)-6-nitrophenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]-3-nitrobenzoic acid?
2-[[3-[3-[[2-(hydroperoxymethyl)-6-nitrophenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]-3-nitrobenzoic acid has a molecular weight of 638.57 g/mol, XLogP of 5.09, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-[[2-(hydroperoxymethyl)-6-nitrophenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]-3-nitrobenzoic acid is sourced from PubChem (CID 59936134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).