[4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate

C20H16N2O6S — CID 139645113

IUPAC[4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H16N2O6S/c1-21(16-5-3-2-4-6-16)29(26,27)19-13-11-18(12-14-19)28-20(23)15-7-9-17(10-8-15)22(24)25/h2-14H,1H3
InChIKeyKDEKCAUOJWOOOI-UHFFFAOYSA-N
MW412.42 g/mol
LogP3.64
Rot. Bonds6

About [4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate

[4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate (PubChem CID 139645113) has the molecular formula C20H16N2O6S and a molecular weight of 412.42 g/mol. Its IUPAC name is [4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate
PubChem CID139645113
Molecular FormulaC20H16N2O6S
Molecular Weight412.42 g/mol
Exact Mass412.07
IUPAC Name[4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H16N2O6S/c1-21(16-5-3-2-4-6-16)29(26,27)19-13-11-18(12-14-19)28-20(23)15-7-9-17(10-8-15)22(24)25/h2-14H,1H3
InChIKeyKDEKCAUOJWOOOI-UHFFFAOYSA-N
XLogP3.64
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate
CID 71904345
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate
CID 71904213
[4-(2-methoxy-2-oxoethyl)phenyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 18076744
N-(4-acetylphenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 11537316
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
[4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate
CID 71904341
[4-(dioctylsulfamoyl)phenyl] 4-nitrobenzoate
CID 139645106
(2,3,6-trimethylphenyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2592019
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate
CID 4813547
guanidine;(4-nitrophenyl) benzoate
CID 68771606
[4-[benzenesulfonyl(methyl)amino]phenyl] 3-nitro-4-(1,2,4-triazol-1-yl)benzoate
CID 25162075

Frequently Asked Questions

What is the IUPAC name of [4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate (CID 139645113) is [4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate is CN(c1ccccc1)S(=O)(=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate?
The InChIKey is KDEKCAUOJWOOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6S/c1-21(16-5-3-2-4-6-16)29(26,27)19-13-11-18(12-14-19)28-20(23)15-7-9-17(10-8-15)22(24)25/h2-14H,1H3.
What are the key properties of [4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate?
[4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate has a molecular weight of 412.42 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 139645113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).