methyl 2-amino-3-[[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate

C22H27N3O6S — CID 58101721

IUPACmethyl 2-amino-3-[[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(C2CC2)S(=O)(=O)c2c(C)cc(OC)cc2C)c1N
InChIInChI=1S/C22H27N3O6S/c1-13-10-16(30-3)11-14(2)21(13)32(28,29)25(15-8-9-15)12-19(26)24-18-7-5-6-17(20(18)23)22(27)31-4/h5-7,10-11,15H,8-9,12,23H2,1-4H3,(H,24,26)
InChIKeyQDLXPTYNTZSTKP-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.47
Rot. Bonds8

About methyl 2-amino-3-[[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate

methyl 2-amino-3-[[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate (PubChem CID 58101721) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is methyl 2-amino-3-[[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate
PubChem CID58101721
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Namemethyl 2-amino-3-[[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(C2CC2)S(=O)(=O)c2c(C)cc(OC)cc2C)c1N
InChIInChI=1S/C22H27N3O6S/c1-13-10-16(30-3)11-14(2)21(13)32(28,29)25(15-8-9-15)12-19(26)24-18-7-5-6-17(20(18)23)22(27)31-4/h5-7,10-11,15H,8-9,12,23H2,1-4H3,(H,24,26)
InChIKeyQDLXPTYNTZSTKP-UHFFFAOYSA-N
XLogP2.47
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-amino-3-[[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]acetate
CID 58393291
methyl 2-amino-3-[[2-[(2-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 58101867
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 59401672
methyl 2-[[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate
CID 1001605
2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(2,5-dimethylphenyl)acetamide
CID 126371932
2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide
CID 124550969
methyl 2-[[2-[benzenesulfonyl(cyclohexyl)amino]acetyl]amino]-4,5-dimethoxybenzoate
CID 45372813
2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetic acid;ethane;methanethiol
CID 143873788
methyl 2-amino-3-[(2-methylcyclopropyl)amino]benzoate
CID 115545871
methyl 2-[[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 21373146
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[cyclopropyl(methylsulfonyl)amino]acetamide
CID 113148028
tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate
CID 59820154

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 2-amino-3-[[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate (CID 58101721) is methyl 2-amino-3-[[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-amino-3-[[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-amino-3-[[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CN(C2CC2)S(=O)(=O)c2c(C)cc(OC)cc2C)c1N.
What is the InChIKey of methyl 2-amino-3-[[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate?
The InChIKey is QDLXPTYNTZSTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-13-10-16(30-3)11-14(2)21(13)32(28,29)25(15-8-9-15)12-19(26)24-18-7-5-6-17(20(18)23)22(27)31-4/h5-7,10-11,15H,8-9,12,23H2,1-4H3,(H,24,26).
What are the key properties of methyl 2-amino-3-[[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate?
methyl 2-amino-3-[[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate has a molecular weight of 461.54 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate is sourced from PubChem (CID 58101721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).