methyl 4-[(4-methoxyphenyl)-[(4-nitrophenyl)sulfonylamino]methyl]benzoate

C22H20N2O7S — CID 134927034

IUPACmethyl 4-[(4-methoxyphenyl)-[(4-nitrophenyl)sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(C(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H20N2O7S/c1-30-19-11-7-16(8-12-19)21(15-3-5-17(6-4-15)22(25)31-2)23-32(28,29)20-13-9-18(10-14-20)24(26)27/h3-14,21,23H,1-2H3
InChIKeyULYRRMTWWVMRRA-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.46
Rot. Bonds8

About methyl 4-[(4-methoxyphenyl)-[(4-nitrophenyl)sulfonylamino]methyl]benzoate

methyl 4-[(4-methoxyphenyl)-[(4-nitrophenyl)sulfonylamino]methyl]benzoate (PubChem CID 134927034) has the molecular formula C22H20N2O7S and a molecular weight of 456.48 g/mol. Its IUPAC name is methyl 4-[(4-methoxyphenyl)-[(4-nitrophenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-methoxyphenyl)-[(4-nitrophenyl)sulfonylamino]methyl]benzoate
PubChem CID134927034
Molecular FormulaC22H20N2O7S
Molecular Weight456.48 g/mol
Exact Mass456.10
IUPAC Namemethyl 4-[(4-methoxyphenyl)-[(4-nitrophenyl)sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(C(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H20N2O7S/c1-30-19-11-7-16(8-12-19)21(15-3-5-17(6-4-15)22(25)31-2)23-32(28,29)20-13-9-18(10-14-20)24(26)27/h3-14,21,23H,1-2H3
InChIKeyULYRRMTWWVMRRA-UHFFFAOYSA-N
XLogP3.46
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.46
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

methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
N-[(E,1S)-1-(4-methoxyphenyl)hex-2-enyl]-4-nitrobenzenesulfonamide
CID 102225933
N-[1-(4-methoxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
CID 108563476
N-[2-[2-[1-(4-methoxyphenyl)ethenyl]hydrazinyl]-2-oxoethyl]-4-nitrobenzenesulfonamide
CID 6997955
formaldehyde;methyl 4-(4-methoxyphenyl)sulfonylbenzoate
CID 143113216
(2R)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111459
(2S)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111458
N-[(4-methoxyphenyl)-phenylmethyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 16600285
methyl 4-[10,20-bis(4-methoxyphenyl)-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135536094
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
methyl 4-[(4-methoxyphenyl)methylsulfamoyl]benzoate
CID 26527056
N-[(1R)-1-(4-chlorophenyl)-2-oxopropyl]-4-nitrobenzenesulfonamide
CID 101440796

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methoxyphenyl)-[(4-nitrophenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of methyl 4-[(4-methoxyphenyl)-[(4-nitrophenyl)sulfonylamino]methyl]benzoate (CID 134927034) is methyl 4-[(4-methoxyphenyl)-[(4-nitrophenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[(4-methoxyphenyl)-[(4-nitrophenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[(4-methoxyphenyl)-[(4-nitrophenyl)sulfonylamino]methyl]benzoate is COC(=O)c1ccc(C(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[(4-methoxyphenyl)-[(4-nitrophenyl)sulfonylamino]methyl]benzoate?
The InChIKey is ULYRRMTWWVMRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7S/c1-30-19-11-7-16(8-12-19)21(15-3-5-17(6-4-15)22(25)31-2)23-32(28,29)20-13-9-18(10-14-20)24(26)27/h3-14,21,23H,1-2H3.
What are the key properties of methyl 4-[(4-methoxyphenyl)-[(4-nitrophenyl)sulfonylamino]methyl]benzoate?
methyl 4-[(4-methoxyphenyl)-[(4-nitrophenyl)sulfonylamino]methyl]benzoate has a molecular weight of 456.48 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methoxyphenyl)-[(4-nitrophenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 134927034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).