(2E)-N-[2-[(4-aminophenyl)disulfanyl]ethyl]-2-hydroxyimino-3-phenylpropanamide

C17H19N3O2S2 — CID 10872135

IUPAC(2E)-N-[2-[(4-aminophenyl)disulfanyl]ethyl]-2-hydroxyimino-3-phenylpropanamide
SMILESNc1ccc(SSCCNC(=O)/C(Cc2ccccc2)=N/O)cc1
InChIInChI=1S/C17H19N3O2S2/c18-14-6-8-15(9-7-14)24-23-11-10-19-17(21)16(20-22)12-13-4-2-1-3-5-13/h1-9,22H,10-12,18H2,(H,19,21)/b20-16+
InChIKeyDGIXHEQTKVGVPA-CAPFRKAQSA-N
MW361.49 g/mol
LogP3.20
Rot. Bonds8

About (2E)-N-[2-[(4-aminophenyl)disulfanyl]ethyl]-2-hydroxyimino-3-phenylpropanamide

(2E)-N-[2-[(4-aminophenyl)disulfanyl]ethyl]-2-hydroxyimino-3-phenylpropanamide (PubChem CID 10872135) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (2E)-N-[2-[(4-aminophenyl)disulfanyl]ethyl]-2-hydroxyimino-3-phenylpropanamide.

Molecular Properties

Compound Name(2E)-N-[2-[(4-aminophenyl)disulfanyl]ethyl]-2-hydroxyimino-3-phenylpropanamide
PubChem CID10872135
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC Name(2E)-N-[2-[(4-aminophenyl)disulfanyl]ethyl]-2-hydroxyimino-3-phenylpropanamide
SMILESNc1ccc(SSCCNC(=O)/C(Cc2ccccc2)=N/O)cc1
InChIInChI=1S/C17H19N3O2S2/c18-14-6-8-15(9-7-14)24-23-11-10-19-17(21)16(20-22)12-13-4-2-1-3-5-13/h1-9,22H,10-12,18H2,(H,19,21)/b20-16+
InChIKeyDGIXHEQTKVGVPA-CAPFRKAQSA-N
XLogP3.20
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide
CID 10917737
(2E)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxyimino-N-[2-[(4-hydroxyphenyl)disulfanyl]ethyl]propanamide
CID 10894917
(2Z)-N-(2-chloroethyl)-2-hydroxyimino-3-(4-phenylmethoxyphenyl)propanamide
CID 118733304
N-(3-hydroxyimino-1,4-diphenylbutan-2-ylidene)hydroxylamine
CID 135482640
tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate
CID 118908988
N-[2-(2-aminoethyldisulfanyl)ethyl]-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide
CID 154012813
(2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 155528027
N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide
CID 85154864
(2E)-2-methoxyimino-N-[2-[2-[[(2E)-2-methoxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide
CID 155513547
2-methoxyimino-N-[2-[2-[[2-methoxyimino-3-(4-methoxyphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methoxyphenyl)propanamide
CID 142722655
(2E)-3-(4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide
CID 57326807
3-(4-aminophenyl)-N-(2-phenylsulfanylethyl)propanamide
CID 61117437

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[2-[(4-aminophenyl)disulfanyl]ethyl]-2-hydroxyimino-3-phenylpropanamide?
The IUPAC name of (2E)-N-[2-[(4-aminophenyl)disulfanyl]ethyl]-2-hydroxyimino-3-phenylpropanamide (CID 10872135) is (2E)-N-[2-[(4-aminophenyl)disulfanyl]ethyl]-2-hydroxyimino-3-phenylpropanamide.
What is the SMILES notation for (2E)-N-[2-[(4-aminophenyl)disulfanyl]ethyl]-2-hydroxyimino-3-phenylpropanamide?
The canonical SMILES for (2E)-N-[2-[(4-aminophenyl)disulfanyl]ethyl]-2-hydroxyimino-3-phenylpropanamide is Nc1ccc(SSCCNC(=O)/C(Cc2ccccc2)=N/O)cc1.
What is the InChIKey of (2E)-N-[2-[(4-aminophenyl)disulfanyl]ethyl]-2-hydroxyimino-3-phenylpropanamide?
The InChIKey is DGIXHEQTKVGVPA-CAPFRKAQSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c18-14-6-8-15(9-7-14)24-23-11-10-19-17(21)16(20-22)12-13-4-2-1-3-5-13/h1-9,22H,10-12,18H2,(H,19,21)/b20-16+.
What are the key properties of (2E)-N-[2-[(4-aminophenyl)disulfanyl]ethyl]-2-hydroxyimino-3-phenylpropanamide?
(2E)-N-[2-[(4-aminophenyl)disulfanyl]ethyl]-2-hydroxyimino-3-phenylpropanamide has a molecular weight of 361.49 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[2-[(4-aminophenyl)disulfanyl]ethyl]-2-hydroxyimino-3-phenylpropanamide is sourced from PubChem (CID 10872135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).