methyl 3-[(4-nitrophenyl)methylsulfonylcarbamoyl]benzoate

C16H14N2O7S — CID 55823846

IUPACmethyl 3-[(4-nitrophenyl)methylsulfonylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H14N2O7S/c1-25-16(20)13-4-2-3-12(9-13)15(19)17-26(23,24)10-11-5-7-14(8-6-11)18(21)22/h2-9H,10H2,1H3,(H,17,19)
InChIKeyBZCVXXDECZQYEO-UHFFFAOYSA-N
MW378.36 g/mol
LogP1.64
Rot. Bonds6

About methyl 3-[(4-nitrophenyl)methylsulfonylcarbamoyl]benzoate

methyl 3-[(4-nitrophenyl)methylsulfonylcarbamoyl]benzoate (PubChem CID 55823846) has the molecular formula C16H14N2O7S and a molecular weight of 378.36 g/mol. Its IUPAC name is methyl 3-[(4-nitrophenyl)methylsulfonylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-nitrophenyl)methylsulfonylcarbamoyl]benzoate
PubChem CID55823846
Molecular FormulaC16H14N2O7S
Molecular Weight378.36 g/mol
Exact Mass378.05
IUPAC Namemethyl 3-[(4-nitrophenyl)methylsulfonylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H14N2O7S/c1-25-16(20)13-4-2-3-12(9-13)15(19)17-26(23,24)10-11-5-7-14(8-6-11)18(21)22/h2-9H,10H2,1H3,(H,17,19)
InChIKeyBZCVXXDECZQYEO-UHFFFAOYSA-N
XLogP1.64
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
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'}

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Related Compounds

3,4-difluoro-N-[(4-nitrophenyl)methylsulfonyl]benzamide
CID 55757836
methyl 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216
methyl 3-[(4-nitrophenyl)methyl]benzoate
CID 58869357
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 3-[2-(4-nitrophenoxy)ethyl]benzoate
CID 177135212
N-[(4-nitrophenyl)methylsulfonyl]thiophene-2-carboxamide
CID 86997903
methyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate
CID 108799749
3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 175233348
1,3-dinitrobenzene;methyl benzoate
CID 174443884
N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide
CID 22007146
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide
CID 10136847

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-nitrophenyl)methylsulfonylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[(4-nitrophenyl)methylsulfonylcarbamoyl]benzoate (CID 55823846) is methyl 3-[(4-nitrophenyl)methylsulfonylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[(4-nitrophenyl)methylsulfonylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[(4-nitrophenyl)methylsulfonylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)NS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of methyl 3-[(4-nitrophenyl)methylsulfonylcarbamoyl]benzoate?
The InChIKey is BZCVXXDECZQYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O7S/c1-25-16(20)13-4-2-3-12(9-13)15(19)17-26(23,24)10-11-5-7-14(8-6-11)18(21)22/h2-9H,10H2,1H3,(H,17,19).
What are the key properties of methyl 3-[(4-nitrophenyl)methylsulfonylcarbamoyl]benzoate?
methyl 3-[(4-nitrophenyl)methylsulfonylcarbamoyl]benzoate has a molecular weight of 378.36 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-nitrophenyl)methylsulfonylcarbamoyl]benzoate is sourced from PubChem (CID 55823846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).