2-[(4-methylphenyl)sulfonyl-(2-nitrooxyethyl)amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C25H28N2O8S — CID 11756283

IUPAC2-[(4-methylphenyl)sulfonyl-(2-nitrooxyethyl)amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCN(CCO[N+](=O)[O-])S(=O)(=O)c3ccc(C)cc3)ccc2c1
InChIInChI=1S/C25H28N2O8S/c1-18-4-10-24(11-5-18)36(31,32)26(13-15-35-27(29)30)12-14-34-25(28)19(2)20-6-7-22-17-23(33-3)9-8-21(22)16-20/h4-11,16-17,19H,12-15H2,1-3H3/t19-/m0/s1
InChIKeyKWPKAZBHGPJRCK-IBGZPJMESA-N
MW516.57 g/mol
LogP3.70
Rot. Bonds12

About 2-[(4-methylphenyl)sulfonyl-(2-nitrooxyethyl)amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

2-[(4-methylphenyl)sulfonyl-(2-nitrooxyethyl)amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 11756283) has the molecular formula C25H28N2O8S and a molecular weight of 516.57 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonyl-(2-nitrooxyethyl)amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonyl-(2-nitrooxyethyl)amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID11756283
Molecular FormulaC25H28N2O8S
Molecular Weight516.57 g/mol
Exact Mass516.16
IUPAC Name2-[(4-methylphenyl)sulfonyl-(2-nitrooxyethyl)amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCN(CCO[N+](=O)[O-])S(=O)(=O)c3ccc(C)cc3)ccc2c1
InChIInChI=1S/C25H28N2O8S/c1-18-4-10-24(11-5-18)36(31,32)26(13-15-35-27(29)30)12-14-34-25(28)19(2)20-6-7-22-17-23(33-3)9-8-21(22)16-20/h4-11,16-17,19H,12-15H2,1-3H3/t19-/m0/s1
InChIKeyKWPKAZBHGPJRCK-IBGZPJMESA-N
XLogP3.70
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 10409347
4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate
CID 118520452
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 89099658
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
2-chlorosulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 51351147
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
[3-(nitrooxymethyl)phenyl]methyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 143021689
2-[hydroxy(oxido)amino]oxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 163127926
[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(6-methylnaphthalen-2-yl)propanoate
CID 58083689
2-nitrooxyethyl 3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxybenzoate
CID 10365904
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonyl-(2-nitrooxyethyl)amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of 2-[(4-methylphenyl)sulfonyl-(2-nitrooxyethyl)amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 11756283) is 2-[(4-methylphenyl)sulfonyl-(2-nitrooxyethyl)amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonyl-(2-nitrooxyethyl)amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for 2-[(4-methylphenyl)sulfonyl-(2-nitrooxyethyl)amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@H](C)C(=O)OCCN(CCO[N+](=O)[O-])S(=O)(=O)c3ccc(C)cc3)ccc2c1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonyl-(2-nitrooxyethyl)amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is KWPKAZBHGPJRCK-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28N2O8S/c1-18-4-10-24(11-5-18)36(31,32)26(13-15-35-27(29)30)12-14-34-25(28)19(2)20-6-7-22-17-23(33-3)9-8-21(22)16-20/h4-11,16-17,19H,12-15H2,1-3H3/t19-/m0/s1.
What are the key properties of 2-[(4-methylphenyl)sulfonyl-(2-nitrooxyethyl)amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
2-[(4-methylphenyl)sulfonyl-(2-nitrooxyethyl)amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 516.57 g/mol, XLogP of 3.70, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonyl-(2-nitrooxyethyl)amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 11756283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).