3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxybenzoic acid;bis(1-[3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxyphenyl]ethanone);dihydrate

C53H68N6O15S3 — CID 158443023

IUPAC3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxybenzoic acid;bis(1-[3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxyphenyl]ethanone);dihydrate
SMILESCCCCNc1cc(C(=O)O)cc(SOON)c1Oc1ccccc1.CCCCNc1cc(C(C)=O)cc(SOON)c1Oc1ccccc1.CCCCNc1cc(C(C)=O)cc(SOON)c1Oc1ccccc1.O.O
InChIInChI=1S/2C18H22N2O4S.C17H20N2O5S.2H2O/c2*1-3-4-10-20-16-11-14(13(2)21)12-17(25-24-23-19)18(16)22-15-8-6-5-7-9-15;1-2-3-9-19-14-10-12(17(20)21)11-15(25-24-23-18)16(14)22-13-7-5-4-6-8-13;;/h2*5-9,11-12,20H,3-4,10,19H2,1-2H3;4-8,10-11,19H,2-3,9,18H2,1H3,(H,20,21);2*1H2
InChIKeyGFNMYWMYBALGDA-UHFFFAOYSA-N
MW1125.35 g/mol
LogP12.01
Rot. Bonds30

About 3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxybenzoic acid;bis(1-[3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxyphenyl]ethanone);dihydrate

3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxybenzoic acid;bis(1-[3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxyphenyl]ethanone);dihydrate (PubChem CID 158443023) has the molecular formula C53H68N6O15S3 and a molecular weight of 1125.35 g/mol. Its IUPAC name is 3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxybenzoic acid;bis(1-[3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxyphenyl]ethanone);dihydrate.

Molecular Properties

Compound Name3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxybenzoic acid;bis(1-[3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxyphenyl]ethanone);dihydrate
PubChem CID158443023
Molecular FormulaC53H68N6O15S3
Molecular Weight1125.35 g/mol
Exact Mass1124.39
IUPAC Name3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxybenzoic acid;bis(1-[3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxyphenyl]ethanone);dihydrate
SMILESCCCCNc1cc(C(=O)O)cc(SOON)c1Oc1ccccc1.CCCCNc1cc(C(C)=O)cc(SOON)c1Oc1ccccc1.CCCCNc1cc(C(C)=O)cc(SOON)c1Oc1ccccc1.O.O
InChIInChI=1S/2C18H22N2O4S.C17H20N2O5S.2H2O/c2*1-3-4-10-20-16-11-14(13(2)21)12-17(25-24-23-19)18(16)22-15-8-6-5-7-9-15;1-2-3-9-19-14-10-12(17(20)21)11-15(25-24-23-18)16(14)22-13-7-5-4-6-8-13;;/h2*5-9,11-12,20H,3-4,10,19H2,1-2H3;4-8,10-11,19H,2-3,9,18H2,1H3,(H,20,21);2*1H2
InChIKeyGFNMYWMYBALGDA-UHFFFAOYSA-N
XLogP12.01
TPSA331.66 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001125.35
LogP ≤ 512.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

3-(butylamino)-5-(iodoamino)-4-phenoxybenzoic acid
CID 87450152
CID 131864336
CID 131864336
3-aminosulfanyl-5-(butylamino)-4-phenoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 153349260
3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid
CID 167435450
3-(butylamino)-5-(diethylsulfamoyl)-4-phenoxybenzoic acid
CID 58033467
3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid
CID 171513009
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 158690577
1-(3-aminoperoxysulfanyl-5-cyclopentyl-4-phenoxyphenyl)ethanone
CID 58627743
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
CID 157245988
methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
3-(butylamino)-4-phenoxy-5-(pyrrolidin-3-ylmethylamino)benzoic acid
CID 129252591
3-(butylamino)-5-(cyclopent-2-en-1-ylideneamino)-4-phenoxybenzoic acid
CID 91370976

Frequently Asked Questions

What is the IUPAC name of 3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxybenzoic acid;bis(1-[3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxyphenyl]ethanone);dihydrate?
The IUPAC name of 3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxybenzoic acid;bis(1-[3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxyphenyl]ethanone);dihydrate (CID 158443023) is 3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxybenzoic acid;bis(1-[3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxyphenyl]ethanone);dihydrate.
What is the SMILES notation for 3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxybenzoic acid;bis(1-[3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxyphenyl]ethanone);dihydrate?
The canonical SMILES for 3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxybenzoic acid;bis(1-[3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxyphenyl]ethanone);dihydrate is CCCCNc1cc(C(=O)O)cc(SOON)c1Oc1ccccc1.CCCCNc1cc(C(C)=O)cc(SOON)c1Oc1ccccc1.CCCCNc1cc(C(C)=O)cc(SOON)c1Oc1ccccc1.O.O.
What is the InChIKey of 3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxybenzoic acid;bis(1-[3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxyphenyl]ethanone);dihydrate?
The InChIKey is GFNMYWMYBALGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H22N2O4S.C17H20N2O5S.2H2O/c2*1-3-4-10-20-16-11-14(13(2)21)12-17(25-24-23-19)18(16)22-15-8-6-5-7-9-15;1-2-3-9-19-14-10-12(17(20)21)11-15(25-24-23-18)16(14)22-13-7-5-4-6-8-13;;/h2*5-9,11-12,20H,3-4,10,19H2,1-2H3;4-8,10-11,19H,2-3,9,18H2,1H3,(H,20,21);2*1H2.
What are the key properties of 3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxybenzoic acid;bis(1-[3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxyphenyl]ethanone);dihydrate?
3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxybenzoic acid;bis(1-[3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxyphenyl]ethanone);dihydrate has a molecular weight of 1125.35 g/mol, XLogP of 12.01, 30 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxybenzoic acid;bis(1-[3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxyphenyl]ethanone);dihydrate is sourced from PubChem (CID 158443023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).