naphthalen-1-yl-[2-nitro-5-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyphenyl]methanesulfinate

C30H27N2O7S- — CID 68690350

IUPACnaphthalen-1-yl-[2-nitro-5-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyphenyl]methanesulfinate
SMILESO=C(OCc1ccccc1)N1CCC(Oc2ccc([N+](=O)[O-])c(C(c3cccc4ccccc34)S(=O)[O-])c2)CC1
InChIInChI=1S/C30H28N2O7S/c33-30(38-20-21-7-2-1-3-8-21)31-17-15-23(16-18-31)39-24-13-14-28(32(34)35)27(19-24)29(40(36)37)26-12-6-10-22-9-4-5-11-25(22)26/h1-14,19,23,29H,15-18,20H2,(H,36,37)/p-1
InChIKeyMFLXCTMVMGSZHF-UHFFFAOYSA-M
MW559.62 g/mol
LogP5.90
Rot. Bonds8

About naphthalen-1-yl-[2-nitro-5-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyphenyl]methanesulfinate

naphthalen-1-yl-[2-nitro-5-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyphenyl]methanesulfinate (PubChem CID 68690350) has the molecular formula C30H27N2O7S- and a molecular weight of 559.62 g/mol. Its IUPAC name is naphthalen-1-yl-[2-nitro-5-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyphenyl]methanesulfinate.

Molecular Properties

Compound Namenaphthalen-1-yl-[2-nitro-5-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyphenyl]methanesulfinate
PubChem CID68690350
Molecular FormulaC30H27N2O7S-
Molecular Weight559.62 g/mol
Exact Mass559.15
IUPAC Namenaphthalen-1-yl-[2-nitro-5-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyphenyl]methanesulfinate
SMILESO=C(OCc1ccccc1)N1CCC(Oc2ccc([N+](=O)[O-])c(C(c3cccc4ccccc34)S(=O)[O-])c2)CC1
InChIInChI=1S/C30H28N2O7S/c33-30(38-20-21-7-2-1-3-8-21)31-17-15-23(16-18-31)39-24-13-14-28(32(34)35)27(19-24)29(40(36)37)26-12-6-10-22-9-4-5-11-25(22)26/h1-14,19,23,29H,15-18,20H2,(H,36,37)/p-1
InChIKeyMFLXCTMVMGSZHF-UHFFFAOYSA-M
XLogP5.90
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.62
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-5-(1-phenylmethoxycarbonylpyrrolidin-3-yl)oxyphenyl]-naphthalen-1-ylmethanesulfinic acid
CID 68687413
benzyl 4-[4-(aminomethyl)phenoxy]piperidine-1-carboxylate
CID 134822051
benzyl 4-(2-bromo-5-methoxycarbonyl-4-nitrophenoxy)piperidine-1-carboxylate
CID 146268506
1-phenylmethoxycarbonylpiperidine-4-sulfinate
CID 68893501
benzyl 4-(2-fluorophenoxy)piperidine-1-carboxylate
CID 143774976
benzyl 4-(diaminomethoxy)piperidine-1-carboxylate
CID 86651244
benzyl 3-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrosophenoxy]pyrrolidine-1-carboxylate
CID 163546018
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(difluoromethoxy)piperidine-1-carboxylate
CID 67527865
benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
CID 139373838
benzyl 4-(2,6-dimethylpyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 121160967
benzyl 4-(3-chlorophenoxy)-3-oxopiperidine-1-carboxylate
CID 20548879

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl-[2-nitro-5-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyphenyl]methanesulfinate?
The IUPAC name of naphthalen-1-yl-[2-nitro-5-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyphenyl]methanesulfinate (CID 68690350) is naphthalen-1-yl-[2-nitro-5-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyphenyl]methanesulfinate.
What is the SMILES notation for naphthalen-1-yl-[2-nitro-5-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyphenyl]methanesulfinate?
The canonical SMILES for naphthalen-1-yl-[2-nitro-5-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyphenyl]methanesulfinate is O=C(OCc1ccccc1)N1CCC(Oc2ccc([N+](=O)[O-])c(C(c3cccc4ccccc34)S(=O)[O-])c2)CC1.
What is the InChIKey of naphthalen-1-yl-[2-nitro-5-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyphenyl]methanesulfinate?
The InChIKey is MFLXCTMVMGSZHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28N2O7S/c33-30(38-20-21-7-2-1-3-8-21)31-17-15-23(16-18-31)39-24-13-14-28(32(34)35)27(19-24)29(40(36)37)26-12-6-10-22-9-4-5-11-25(22)26/h1-14,19,23,29H,15-18,20H2,(H,36,37)/p-1.
What are the key properties of naphthalen-1-yl-[2-nitro-5-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyphenyl]methanesulfinate?
naphthalen-1-yl-[2-nitro-5-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyphenyl]methanesulfinate has a molecular weight of 559.62 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl-[2-nitro-5-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyphenyl]methanesulfinate is sourced from PubChem (CID 68690350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).