methyl 3-(4-chlorophenyl)-2-diazo-3-[(4-methylphenyl)sulfonylamino]propanoate

C17H16ClN3O4S — CID 72821314

IUPACmethyl 3-(4-chlorophenyl)-2-diazo-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(=[N+]=[N-])C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O4S/c1-11-3-9-14(10-4-11)26(23,24)21-15(16(20-19)17(22)25-2)12-5-7-13(18)8-6-12/h3-10,15,21H,1-2H3
InChIKeyOPUQEVCPFSBWPE-UHFFFAOYSA-N
MW393.85 g/mol
LogP2.51
Rot. Bonds6

About methyl 3-(4-chlorophenyl)-2-diazo-3-[(4-methylphenyl)sulfonylamino]propanoate

methyl 3-(4-chlorophenyl)-2-diazo-3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 72821314) has the molecular formula C17H16ClN3O4S and a molecular weight of 393.85 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-2-diazo-3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-2-diazo-3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID72821314
Molecular FormulaC17H16ClN3O4S
Molecular Weight393.85 g/mol
Exact Mass393.06
IUPAC Namemethyl 3-(4-chlorophenyl)-2-diazo-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(=[N+]=[N-])C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O4S/c1-11-3-9-14(10-4-11)26(23,24)21-15(16(20-19)17(22)25-2)12-5-7-13(18)8-6-12/h3-10,15,21H,1-2H3
InChIKeyOPUQEVCPFSBWPE-UHFFFAOYSA-N
XLogP2.51
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-chlorophenyl)-2-methoxyprop-2-enyl]-4-methylbenzenesulfonamide
CID 11302594
methyl (E)-2-[(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 24812919
ethyl 2-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 24777338
(Z)-3-(4-chlorophenyl)-1-hydroxy-1-methoxy-3-[(4-methylphenyl)sulfonylamino]prop-1-ene-2-diazonium
CID 11372807
N-[2-azido-1-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide
CID 11245057
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 14352064
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate
CID 11211463
N-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-4-methylbenzenesulfonamide
CID 16743563
N-[(Z)-2-(4-chlorobenzoyl)-1-phenylpent-2-enyl]-4-methylbenzenesulfonamide
CID 46844306
N-(methoxymethyl)-N-methyl-2-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 132561173
(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008
N-[(4-chlorophenyl)-(2-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 122208016

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-2-diazo-3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-2-diazo-3-[(4-methylphenyl)sulfonylamino]propanoate (CID 72821314) is methyl 3-(4-chlorophenyl)-2-diazo-3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-2-diazo-3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-2-diazo-3-[(4-methylphenyl)sulfonylamino]propanoate is COC(=O)C(=[N+]=[N-])C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-2-diazo-3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is OPUQEVCPFSBWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4S/c1-11-3-9-14(10-4-11)26(23,24)21-15(16(20-19)17(22)25-2)12-5-7-13(18)8-6-12/h3-10,15,21H,1-2H3.
What are the key properties of methyl 3-(4-chlorophenyl)-2-diazo-3-[(4-methylphenyl)sulfonylamino]propanoate?
methyl 3-(4-chlorophenyl)-2-diazo-3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 393.85 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-2-diazo-3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 72821314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).