2-(2-nitrooxyethyldisulfanyl)ethyl N-amino-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamate

C21H22N4O8S3 — CID 89391120

IUPAC2-(2-nitrooxyethyldisulfanyl)ethyl N-amino-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamate
SMILESCc1onc(-c2ccc(S(=O)(=O)N(N)C(=O)OCCSSCCO[N+](=O)[O-])cc2)c1-c1ccccc1
InChIInChI=1S/C21H22N4O8S3/c1-15-19(16-5-3-2-4-6-16)20(23-33-15)17-7-9-18(10-8-17)36(29,30)24(22)21(26)31-11-13-34-35-14-12-32-25(27)28/h2-10H,11-14,22H2,1H3
InChIKeyFJUCQRHUKYNXHG-UHFFFAOYSA-N
MW554.63 g/mol
LogP3.91
Rot. Bonds12

About 2-(2-nitrooxyethyldisulfanyl)ethyl N-amino-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamate

2-(2-nitrooxyethyldisulfanyl)ethyl N-amino-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamate (PubChem CID 89391120) has the molecular formula C21H22N4O8S3 and a molecular weight of 554.63 g/mol. Its IUPAC name is 2-(2-nitrooxyethyldisulfanyl)ethyl N-amino-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamate.

Molecular Properties

Compound Name2-(2-nitrooxyethyldisulfanyl)ethyl N-amino-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamate
PubChem CID89391120
Molecular FormulaC21H22N4O8S3
Molecular Weight554.63 g/mol
Exact Mass554.06
IUPAC Name2-(2-nitrooxyethyldisulfanyl)ethyl N-amino-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamate
SMILESCc1onc(-c2ccc(S(=O)(=O)N(N)C(=O)OCCSSCCO[N+](=O)[O-])cc2)c1-c1ccccc1
InChIInChI=1S/C21H22N4O8S3/c1-15-19(16-5-3-2-4-6-16)20(23-33-15)17-7-9-18(10-8-17)36(29,30)24(22)21(26)31-11-13-34-35-14-12-32-25(27)28/h2-10H,11-14,22H2,1H3
InChIKeyFJUCQRHUKYNXHG-UHFFFAOYSA-N
XLogP3.91
TPSA168.10 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate
CID 143197263
2-(2-oxopropyldisulfanyl)ethyl 2-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylacetate
CID 58608006
2-methyl-4-[2-[2-[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamoyloxy]ethyldisulfanyl]ethylamino]-4-oxobutanoic acid
CID 58608030
methyl 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonate
CID 91810729
4-(5-(113C)methyl-3-phenyl-(513C,215N)1,2-oxazol-4-yl)benzenesulfonamide
CID 46783221
methane;4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide
CID 160931998
[3-(nitrooxymethyl)phenyl] N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylcarbamate
CID 10346209
N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylbutanamide
CID 10501495
2-ethoxy-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylacetamide
CID 22643560
2,2-dimethyl-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide
CID 22643578
2-[2-[[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylamino]methoxy]ethyldisulfanyl]ethyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 58705943
4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)benzoic acid
CID 58833412

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrooxyethyldisulfanyl)ethyl N-amino-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamate?
The IUPAC name of 2-(2-nitrooxyethyldisulfanyl)ethyl N-amino-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamate (CID 89391120) is 2-(2-nitrooxyethyldisulfanyl)ethyl N-amino-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamate.
What is the SMILES notation for 2-(2-nitrooxyethyldisulfanyl)ethyl N-amino-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamate?
The canonical SMILES for 2-(2-nitrooxyethyldisulfanyl)ethyl N-amino-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamate is Cc1onc(-c2ccc(S(=O)(=O)N(N)C(=O)OCCSSCCO[N+](=O)[O-])cc2)c1-c1ccccc1.
What is the InChIKey of 2-(2-nitrooxyethyldisulfanyl)ethyl N-amino-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamate?
The InChIKey is FJUCQRHUKYNXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O8S3/c1-15-19(16-5-3-2-4-6-16)20(23-33-15)17-7-9-18(10-8-17)36(29,30)24(22)21(26)31-11-13-34-35-14-12-32-25(27)28/h2-10H,11-14,22H2,1H3.
What are the key properties of 2-(2-nitrooxyethyldisulfanyl)ethyl N-amino-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamate?
2-(2-nitrooxyethyldisulfanyl)ethyl N-amino-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamate has a molecular weight of 554.63 g/mol, XLogP of 3.91, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrooxyethyldisulfanyl)ethyl N-amino-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamate is sourced from PubChem (CID 89391120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).