methyl 2-benzylsulfonyloxy-5-(naphthalen-1-ylcarbamoylamino)benzoate

C26H22N2O6S — CID 168860582

IUPACmethyl 2-benzylsulfonyloxy-5-(naphthalen-1-ylcarbamoylamino)benzoate
SMILESCOC(=O)c1cc(NC(=O)Nc2cccc3ccccc23)ccc1OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C26H22N2O6S/c1-33-25(29)22-16-20(14-15-24(22)34-35(31,32)17-18-8-3-2-4-9-18)27-26(30)28-23-13-7-11-19-10-5-6-12-21(19)23/h2-16H,17H2,1H3,(H2,27,28,30)
InChIKeyXHKYZKCERWYAPG-UHFFFAOYSA-N
MW490.54 g/mol
LogP5.18
Rot. Bonds7

About methyl 2-benzylsulfonyloxy-5-(naphthalen-1-ylcarbamoylamino)benzoate

methyl 2-benzylsulfonyloxy-5-(naphthalen-1-ylcarbamoylamino)benzoate (PubChem CID 168860582) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is methyl 2-benzylsulfonyloxy-5-(naphthalen-1-ylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-benzylsulfonyloxy-5-(naphthalen-1-ylcarbamoylamino)benzoate
PubChem CID168860582
Molecular FormulaC26H22N2O6S
Molecular Weight490.54 g/mol
Exact Mass490.12
IUPAC Namemethyl 2-benzylsulfonyloxy-5-(naphthalen-1-ylcarbamoylamino)benzoate
SMILESCOC(=O)c1cc(NC(=O)Nc2cccc3ccccc23)ccc1OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C26H22N2O6S/c1-33-25(29)22-16-20(14-15-24(22)34-35(31,32)17-18-8-3-2-4-9-18)27-26(30)28-23-13-7-11-19-10-5-6-12-21(19)23/h2-16H,17H2,1H3,(H2,27,28,30)
InChIKeyXHKYZKCERWYAPG-UHFFFAOYSA-N
XLogP5.18
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536491
[3-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate
CID 155661580
1-naphthalen-1-yl-3-[4-(naphthalen-1-ylcarbamoylamino)phenyl]urea
CID 23966866
dimethyl 2-(naphthalen-1-ylcarbamoylamino)benzene-1,4-dicarboxylate
CID 108884661
[2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536531
N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide
CID 42660161
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)-N-(2-phenylethyl)benzamide
CID 42660840
1-naphthalen-1-yl-3-[2-(naphthalen-1-ylcarbamoylamino)phenyl]urea
CID 177491059
1-naphthalen-1-yl-3-[5-(naphthalen-1-ylcarbamoylamino)naphthalen-1-yl]urea
CID 27190755
[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] phenylmethanesulfonate
CID 155234947
[3-[[3-[[(3-benzylsulfonyloxyphenyl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] phenylmethanesulfonate
CID 155661513
methyl 2-[(3-chloro-4-methoxyphenyl)carbamoylamino]benzoate
CID 108991935

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzylsulfonyloxy-5-(naphthalen-1-ylcarbamoylamino)benzoate?
The IUPAC name of methyl 2-benzylsulfonyloxy-5-(naphthalen-1-ylcarbamoylamino)benzoate (CID 168860582) is methyl 2-benzylsulfonyloxy-5-(naphthalen-1-ylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 2-benzylsulfonyloxy-5-(naphthalen-1-ylcarbamoylamino)benzoate?
The canonical SMILES for methyl 2-benzylsulfonyloxy-5-(naphthalen-1-ylcarbamoylamino)benzoate is COC(=O)c1cc(NC(=O)Nc2cccc3ccccc23)ccc1OS(=O)(=O)Cc1ccccc1.
What is the InChIKey of methyl 2-benzylsulfonyloxy-5-(naphthalen-1-ylcarbamoylamino)benzoate?
The InChIKey is XHKYZKCERWYAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-33-25(29)22-16-20(14-15-24(22)34-35(31,32)17-18-8-3-2-4-9-18)27-26(30)28-23-13-7-11-19-10-5-6-12-21(19)23/h2-16H,17H2,1H3,(H2,27,28,30).
What are the key properties of methyl 2-benzylsulfonyloxy-5-(naphthalen-1-ylcarbamoylamino)benzoate?
methyl 2-benzylsulfonyloxy-5-(naphthalen-1-ylcarbamoylamino)benzoate has a molecular weight of 490.54 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzylsulfonyloxy-5-(naphthalen-1-ylcarbamoylamino)benzoate is sourced from PubChem (CID 168860582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).