methyl 2-[[4-[[(5-amino-2-methylbenzoyl)amino]methyl]phenyl]methylsulfonyl]acetate

C19H22N2O5S — CID 120639109

IUPACmethyl 2-[[4-[[(5-amino-2-methylbenzoyl)amino]methyl]phenyl]methylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)Cc1ccc(CNC(=O)c2cc(N)ccc2C)cc1
InChIInChI=1S/C19H22N2O5S/c1-13-3-8-16(20)9-17(13)19(23)21-10-14-4-6-15(7-5-14)11-27(24,25)12-18(22)26-2/h3-9H,10-12,20H2,1-2H3,(H,21,23)
InChIKeyVRLWXIUEHRDLJP-UHFFFAOYSA-N
MW390.46 g/mol
LogP1.60
Rot. Bonds7

About methyl 2-[[4-[[(5-amino-2-methylbenzoyl)amino]methyl]phenyl]methylsulfonyl]acetate

methyl 2-[[4-[[(5-amino-2-methylbenzoyl)amino]methyl]phenyl]methylsulfonyl]acetate (PubChem CID 120639109) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl 2-[[4-[[(5-amino-2-methylbenzoyl)amino]methyl]phenyl]methylsulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[(5-amino-2-methylbenzoyl)amino]methyl]phenyl]methylsulfonyl]acetate
PubChem CID120639109
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Namemethyl 2-[[4-[[(5-amino-2-methylbenzoyl)amino]methyl]phenyl]methylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)Cc1ccc(CNC(=O)c2cc(N)ccc2C)cc1
InChIInChI=1S/C19H22N2O5S/c1-13-3-8-16(20)9-17(13)19(23)21-10-14-4-6-15(7-5-14)11-27(24,25)12-18(22)26-2/h3-9H,10-12,20H2,1-2H3,(H,21,23)
InChIKeyVRLWXIUEHRDLJP-UHFFFAOYSA-N
XLogP1.60
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(5-amino-2-methylbenzoyl)amino]acetate
CID 61291717
5-amino-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methylbenzamide
CID 120642057
methyl 7-[(5-amino-2-methylbenzoyl)amino]heptanoate
CID 120619661
5-amino-2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 120647867
methyl 6-[(5-amino-2-methylbenzoyl)amino]hexanoate;hydrochloride
CID 120617889
methyl 2-[[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]phenyl]methylsulfonyl]acetate;hydrochloride
CID 119345552
5-amino-2-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 120640346
N-[(4-aminophenyl)methyl]-2-methylbenzamide
CID 60892796
5-amino-N-[[2-(methoxymethyl)phenyl]methyl]-2-methylbenzamide
CID 61292490
5-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methylbenzamide
CID 120644583
N-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-5-sulfamoylbenzamide
CID 42010369
5-amino-N-[[4-(hydroxymethyl)phenyl]methyl]-2-methoxybenzamide
CID 107229452

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[(5-amino-2-methylbenzoyl)amino]methyl]phenyl]methylsulfonyl]acetate?
The IUPAC name of methyl 2-[[4-[[(5-amino-2-methylbenzoyl)amino]methyl]phenyl]methylsulfonyl]acetate (CID 120639109) is methyl 2-[[4-[[(5-amino-2-methylbenzoyl)amino]methyl]phenyl]methylsulfonyl]acetate.
What is the SMILES notation for methyl 2-[[4-[[(5-amino-2-methylbenzoyl)amino]methyl]phenyl]methylsulfonyl]acetate?
The canonical SMILES for methyl 2-[[4-[[(5-amino-2-methylbenzoyl)amino]methyl]phenyl]methylsulfonyl]acetate is COC(=O)CS(=O)(=O)Cc1ccc(CNC(=O)c2cc(N)ccc2C)cc1.
What is the InChIKey of methyl 2-[[4-[[(5-amino-2-methylbenzoyl)amino]methyl]phenyl]methylsulfonyl]acetate?
The InChIKey is VRLWXIUEHRDLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-13-3-8-16(20)9-17(13)19(23)21-10-14-4-6-15(7-5-14)11-27(24,25)12-18(22)26-2/h3-9H,10-12,20H2,1-2H3,(H,21,23).
What are the key properties of methyl 2-[[4-[[(5-amino-2-methylbenzoyl)amino]methyl]phenyl]methylsulfonyl]acetate?
methyl 2-[[4-[[(5-amino-2-methylbenzoyl)amino]methyl]phenyl]methylsulfonyl]acetate has a molecular weight of 390.46 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[(5-amino-2-methylbenzoyl)amino]methyl]phenyl]methylsulfonyl]acetate is sourced from PubChem (CID 120639109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).