benzyl N-(4-nitrophenyl)sulfonyl-N-(2-phenylethynyl)carbamate

C22H16N2O6S — CID 134923008

IUPACbenzyl N-(4-nitrophenyl)sulfonyl-N-(2-phenylethynyl)carbamate
SMILESO=C(OCc1ccccc1)N(C#Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16N2O6S/c25-22(30-17-19-9-5-2-6-10-19)23(16-15-18-7-3-1-4-8-18)31(28,29)21-13-11-20(12-14-21)24(26)27/h1-14H,17H2
InChIKeyRJGRFEPONLLSSV-UHFFFAOYSA-N
MW436.45 g/mol
LogP3.93
Rot. Bonds5

About benzyl N-(4-nitrophenyl)sulfonyl-N-(2-phenylethynyl)carbamate

benzyl N-(4-nitrophenyl)sulfonyl-N-(2-phenylethynyl)carbamate (PubChem CID 134923008) has the molecular formula C22H16N2O6S and a molecular weight of 436.45 g/mol. Its IUPAC name is benzyl N-(4-nitrophenyl)sulfonyl-N-(2-phenylethynyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(4-nitrophenyl)sulfonyl-N-(2-phenylethynyl)carbamate
PubChem CID134923008
Molecular FormulaC22H16N2O6S
Molecular Weight436.45 g/mol
Exact Mass436.07
IUPAC Namebenzyl N-(4-nitrophenyl)sulfonyl-N-(2-phenylethynyl)carbamate
SMILESO=C(OCc1ccccc1)N(C#Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16N2O6S/c25-22(30-17-19-9-5-2-6-10-19)23(16-15-18-7-3-1-4-8-18)31(28,29)21-13-11-20(12-14-21)24(26)27/h1-14H,17H2
InChIKeyRJGRFEPONLLSSV-UHFFFAOYSA-N
XLogP3.93
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-nitrophenyl)sulfonyl-N-(2-phenylethynyl)carbamate?
The IUPAC name of benzyl N-(4-nitrophenyl)sulfonyl-N-(2-phenylethynyl)carbamate (CID 134923008) is benzyl N-(4-nitrophenyl)sulfonyl-N-(2-phenylethynyl)carbamate.
What is the SMILES notation for benzyl N-(4-nitrophenyl)sulfonyl-N-(2-phenylethynyl)carbamate?
The canonical SMILES for benzyl N-(4-nitrophenyl)sulfonyl-N-(2-phenylethynyl)carbamate is O=C(OCc1ccccc1)N(C#Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of benzyl N-(4-nitrophenyl)sulfonyl-N-(2-phenylethynyl)carbamate?
The InChIKey is RJGRFEPONLLSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6S/c25-22(30-17-19-9-5-2-6-10-19)23(16-15-18-7-3-1-4-8-18)31(28,29)21-13-11-20(12-14-21)24(26)27/h1-14H,17H2.
What are the key properties of benzyl N-(4-nitrophenyl)sulfonyl-N-(2-phenylethynyl)carbamate?
benzyl N-(4-nitrophenyl)sulfonyl-N-(2-phenylethynyl)carbamate has a molecular weight of 436.45 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-nitrophenyl)sulfonyl-N-(2-phenylethynyl)carbamate is sourced from PubChem (CID 134923008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).