4-aminoperoxy-2-[[3-[3-[[2-(hydroperoxymethyl)phenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]benzoic acid

C28H25N3O10S — CID 59936051

IUPAC4-aminoperoxy-2-[[3-[3-[[2-(hydroperoxymethyl)phenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]benzoic acid
SMILESNOOc1ccc(C(=O)O)c(C(=O)Nc2cccc(S(=O)Oc3cccc(NOCc4ccccc4COO)c3)c2)c1
InChIInChI=1S/C28H25N3O10S/c29-41-39-22-11-12-25(28(33)34)26(15-22)27(32)30-20-7-4-10-24(14-20)42(36)40-23-9-3-8-21(13-23)31-37-16-18-5-1-2-6-19(18)17-38-35/h1-15,31,35H,16-17,29H2,(H,30,32)(H,33,34)
InChIKeyWEBHBYORPGIXGD-UHFFFAOYSA-N
MW595.59 g/mol
LogP4.46
Rot. Bonds14

About 4-aminoperoxy-2-[[3-[3-[[2-(hydroperoxymethyl)phenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]benzoic acid

4-aminoperoxy-2-[[3-[3-[[2-(hydroperoxymethyl)phenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]benzoic acid (PubChem CID 59936051) has the molecular formula C28H25N3O10S and a molecular weight of 595.59 g/mol. Its IUPAC name is 4-aminoperoxy-2-[[3-[3-[[2-(hydroperoxymethyl)phenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-aminoperoxy-2-[[3-[3-[[2-(hydroperoxymethyl)phenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]benzoic acid
PubChem CID59936051
Molecular FormulaC28H25N3O10S
Molecular Weight595.59 g/mol
Exact Mass595.13
IUPAC Name4-aminoperoxy-2-[[3-[3-[[2-(hydroperoxymethyl)phenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]benzoic acid
SMILESNOOc1ccc(C(=O)O)c(C(=O)Nc2cccc(S(=O)Oc3cccc(NOCc4ccccc4COO)c3)c2)c1
InChIInChI=1S/C28H25N3O10S/c29-41-39-22-11-12-25(28(33)34)26(15-22)27(32)30-20-7-4-10-24(14-20)42(36)40-23-9-3-8-21(13-23)31-37-16-18-5-1-2-6-19(18)17-38-35/h1-15,31,35H,16-17,29H2,(H,30,32)(H,33,34)
InChIKeyWEBHBYORPGIXGD-UHFFFAOYSA-N
XLogP4.46
TPSA187.90 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.59
LogP ≤ 54.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[3-[[2-(hydroperoxymethyl)-6-nitrophenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]-3-nitrobenzoic acid
CID 59936134
2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
CID 59936011
2-[(3-ethoxyphenyl)carbamoyl]benzoic acid
CID 17098079
2-[[4-[4-[(2-carboxy-5-phenylbenzoyl)amino]phenoxy]anilino]oxymethyl]-4-phenylbenzoic acid
CID 20733347
2-[[4-[3-[4-[(2-carboxy-5-phenylmethoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-phenylmethoxycarbonylbenzoic acid
CID 20733450
4-[3-[(2-fluorobenzoyl)amino]phenoxy]phthalic acid
CID 17296747
2-[[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
CID 20733372
2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid
CID 59935918
2-[[3-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]benzoic acid
CID 17359941
4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid
CID 3107993
2-[[4-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid
CID 59936076
2-[(3-undecoxyphenyl)carbamoyl]benzoic acid
CID 51001454

Frequently Asked Questions

What is the IUPAC name of 4-aminoperoxy-2-[[3-[3-[[2-(hydroperoxymethyl)phenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 4-aminoperoxy-2-[[3-[3-[[2-(hydroperoxymethyl)phenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]benzoic acid (CID 59936051) is 4-aminoperoxy-2-[[3-[3-[[2-(hydroperoxymethyl)phenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-aminoperoxy-2-[[3-[3-[[2-(hydroperoxymethyl)phenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-aminoperoxy-2-[[3-[3-[[2-(hydroperoxymethyl)phenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]benzoic acid is NOOc1ccc(C(=O)O)c(C(=O)Nc2cccc(S(=O)Oc3cccc(NOCc4ccccc4COO)c3)c2)c1.
What is the InChIKey of 4-aminoperoxy-2-[[3-[3-[[2-(hydroperoxymethyl)phenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]benzoic acid?
The InChIKey is WEBHBYORPGIXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O10S/c29-41-39-22-11-12-25(28(33)34)26(15-22)27(32)30-20-7-4-10-24(14-20)42(36)40-23-9-3-8-21(13-23)31-37-16-18-5-1-2-6-19(18)17-38-35/h1-15,31,35H,16-17,29H2,(H,30,32)(H,33,34).
What are the key properties of 4-aminoperoxy-2-[[3-[3-[[2-(hydroperoxymethyl)phenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]benzoic acid?
4-aminoperoxy-2-[[3-[3-[[2-(hydroperoxymethyl)phenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]benzoic acid has a molecular weight of 595.59 g/mol, XLogP of 4.46, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminoperoxy-2-[[3-[3-[[2-(hydroperoxymethyl)phenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 59936051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).