[4-[[2-(1-nitrosoethyl)phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate

C19H22N2O5S — CID 123690199

IUPAC[4-[[2-(1-nitrosoethyl)phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(N=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H22N2O5S/c1-13(20-23)16-7-5-6-8-17(16)21-27(24,25)15-11-9-14(10-12-15)26-18(22)19(2,3)4/h5-13,21H,1-4H3
InChIKeyROALGNOWWRHXRI-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.27
Rot. Bonds6

About [4-[[2-(1-nitrosoethyl)phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate

[4-[[2-(1-nitrosoethyl)phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 123690199) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is [4-[[2-(1-nitrosoethyl)phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[[2-(1-nitrosoethyl)phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
PubChem CID123690199
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name[4-[[2-(1-nitrosoethyl)phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(N=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H22N2O5S/c1-13(20-23)16-7-5-6-8-17(16)21-27(24,25)15-11-9-14(10-12-15)26-18(22)19(2,3)4/h5-13,21H,1-4H3
InChIKeyROALGNOWWRHXRI-UHFFFAOYSA-N
XLogP4.27
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]phenyl]-hydroxymethyl]amino]acetic acid
CID 170404596
[4-[[2-[(E)-hydroxyiminomethyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
CID 118010067
[4-[[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
CID 10225728
sodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid
CID 22992413
N-(2-butan-2-ylphenyl)-4-methoxybenzenesulfonamide
CID 3862587
(2S)-2-[2-(benzenesulfonamido)phenyl]propanoic acid
CID 141071550
N-[2-(1-hydroxyethyl)phenyl]benzenesulfonamide
CID 43416706
N-[2-[(4-propan-2-yloxyphenyl)sulfonylamino]phenyl]acetamide
CID 113093731
N-[2-[2-(1-hydroxyethyl)phenyl]phenyl]-4-methoxybenzenesulfonamide
CID 69255044
2-[[2-[[4-(2,2-dimethylpropanoyloxy)-3-methylphenyl]sulfonylamino]benzoyl]amino]propanoic acid
CID 10204966
2-[(4-ethoxyphenyl)sulfonylamino]-N-propan-2-ylbenzamide
CID 1006691
4-(methylamino)-N-(2-propan-2-ylphenyl)benzenesulfonamide
CID 43332053

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(1-nitrosoethyl)phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[[2-(1-nitrosoethyl)phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate (CID 123690199) is [4-[[2-(1-nitrosoethyl)phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[[2-(1-nitrosoethyl)phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[[2-(1-nitrosoethyl)phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate is CC(N=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-[[2-(1-nitrosoethyl)phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is ROALGNOWWRHXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-13(20-23)16-7-5-6-8-17(16)21-27(24,25)15-11-9-14(10-12-15)26-18(22)19(2,3)4/h5-13,21H,1-4H3.
What are the key properties of [4-[[2-(1-nitrosoethyl)phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate?
[4-[[2-(1-nitrosoethyl)phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 390.46 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(1-nitrosoethyl)phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 123690199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).