[5-amino-2-(diethylcarbamoyl)phenyl] methanesulfonate

C12H18N2O4S — CID 123498566

IUPAC[5-amino-2-(diethylcarbamoyl)phenyl] methanesulfonate
SMILESCCN(CC)C(=O)c1ccc(N)cc1OS(C)(=O)=O
InChIInChI=1S/C12H18N2O4S/c1-4-14(5-2)12(15)10-7-6-9(13)8-11(10)18-19(3,16)17/h6-8H,4-5,13H2,1-3H3
InChIKeyAZNAKQYXTCKBQL-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.09
Rot. Bonds5

About [5-amino-2-(diethylcarbamoyl)phenyl] methanesulfonate

[5-amino-2-(diethylcarbamoyl)phenyl] methanesulfonate (PubChem CID 123498566) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is [5-amino-2-(diethylcarbamoyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[5-amino-2-(diethylcarbamoyl)phenyl] methanesulfonate
PubChem CID123498566
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name[5-amino-2-(diethylcarbamoyl)phenyl] methanesulfonate
SMILESCCN(CC)C(=O)c1ccc(N)cc1OS(C)(=O)=O
InChIInChI=1S/C12H18N2O4S/c1-4-14(5-2)12(15)10-7-6-9(13)8-11(10)18-19(3,16)17/h6-8H,4-5,13H2,1-3H3
InChIKeyAZNAKQYXTCKBQL-UHFFFAOYSA-N
XLogP1.09
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-amino-2-methoxybenzoyl)-ethylamino]-2-methylpropanoic acid
CID 107207825
5-amino-N,N-diethyl-2-(2-methylpropoxy)benzamide
CID 134821733
2-amino-N,N-diethyl-4,5-dimethoxybenzamide
CID 16776188
4-amino-2-chloro-N-[3-(dimethylamino)propyl]-N-ethylbenzamide
CID 102990858
methyl 4-amino-2-[2-(diethylamino)-2-oxoethoxy]benzoate
CID 106954939
2-amino-4-chloro-N,N-diethylbenzamide
CID 16773722
2,4-diamino-N-ethyl-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 61093678
2,4-diamino-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 61107401
2-bromo-N,N-diethyl-5-sulfamoylbenzamide
CID 47101234
6-amino-N,N-diethyl-2-methylquinoline-4-carboxamide
CID 110489421
4-amino-N-benzyl-2-chloro-N-ethylbenzamide
CID 28748815
5-amino-2-bromo-N-[3-(diethylamino)propyl]-N-ethylbenzamide
CID 102990935

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-(diethylcarbamoyl)phenyl] methanesulfonate?
The IUPAC name of [5-amino-2-(diethylcarbamoyl)phenyl] methanesulfonate (CID 123498566) is [5-amino-2-(diethylcarbamoyl)phenyl] methanesulfonate.
What is the SMILES notation for [5-amino-2-(diethylcarbamoyl)phenyl] methanesulfonate?
The canonical SMILES for [5-amino-2-(diethylcarbamoyl)phenyl] methanesulfonate is CCN(CC)C(=O)c1ccc(N)cc1OS(C)(=O)=O.
What is the InChIKey of [5-amino-2-(diethylcarbamoyl)phenyl] methanesulfonate?
The InChIKey is AZNAKQYXTCKBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-4-14(5-2)12(15)10-7-6-9(13)8-11(10)18-19(3,16)17/h6-8H,4-5,13H2,1-3H3.
What are the key properties of [5-amino-2-(diethylcarbamoyl)phenyl] methanesulfonate?
[5-amino-2-(diethylcarbamoyl)phenyl] methanesulfonate has a molecular weight of 286.35 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-(diethylcarbamoyl)phenyl] methanesulfonate is sourced from PubChem (CID 123498566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).