methyl 2-[[3-(3-methylbutylamino)-3-oxopropyl]-methylsulfonylamino]benzoate

C17H26N2O5S — CID 113145571

IUPACmethyl 2-[[3-(3-methylbutylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1N(CCC(=O)NCCC(C)C)S(C)(=O)=O
InChIInChI=1S/C17H26N2O5S/c1-13(2)9-11-18-16(20)10-12-19(25(4,22)23)15-8-6-5-7-14(15)17(21)24-3/h5-8,13H,9-12H2,1-4H3,(H,18,20)
InChIKeyKTAYWJNZRRWNPS-UHFFFAOYSA-N
MW370.47 g/mol
LogP1.79
Rot. Bonds9

About methyl 2-[[3-(3-methylbutylamino)-3-oxopropyl]-methylsulfonylamino]benzoate

methyl 2-[[3-(3-methylbutylamino)-3-oxopropyl]-methylsulfonylamino]benzoate (PubChem CID 113145571) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is methyl 2-[[3-(3-methylbutylamino)-3-oxopropyl]-methylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(3-methylbutylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
PubChem CID113145571
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Namemethyl 2-[[3-(3-methylbutylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1N(CCC(=O)NCCC(C)C)S(C)(=O)=O
InChIInChI=1S/C17H26N2O5S/c1-13(2)9-11-18-16(20)10-12-19(25(4,22)23)15-8-6-5-7-14(15)17(21)24-3/h5-8,13H,9-12H2,1-4H3,(H,18,20)
InChIKeyKTAYWJNZRRWNPS-UHFFFAOYSA-N
XLogP1.79
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methoxy-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide
CID 113144502
methyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
CID 113071138
methyl 2-[methylsulfonyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate
CID 113155847
3-(2,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide
CID 113142057
ethyl 2-[2-(3-methylbutanoylamino)ethyl-methylsulfonylamino]benzoate
CID 113072131
N-(3-methylbutyl)-3-[N-methylsulfonyl-2,6-di(propan-2-yl)anilino]propanamide
CID 113146233
methyl 2-[acetyl-[2-(3-methylbutylamino)-2-oxoethyl]amino]benzoate
CID 113176098
3-(2,4-dichloro-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide
CID 113146504
N-(3-methylbutyl)-3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]propanamide
CID 113145290
methyl 2-[methylsulfonyl-[2-(phenylcarbamoylamino)ethyl]amino]benzoate
CID 113071161
3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide
CID 113142277
3-(3-acetamido-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide
CID 113145483

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3-methylbutylamino)-3-oxopropyl]-methylsulfonylamino]benzoate?
The IUPAC name of methyl 2-[[3-(3-methylbutylamino)-3-oxopropyl]-methylsulfonylamino]benzoate (CID 113145571) is methyl 2-[[3-(3-methylbutylamino)-3-oxopropyl]-methylsulfonylamino]benzoate.
What is the SMILES notation for methyl 2-[[3-(3-methylbutylamino)-3-oxopropyl]-methylsulfonylamino]benzoate?
The canonical SMILES for methyl 2-[[3-(3-methylbutylamino)-3-oxopropyl]-methylsulfonylamino]benzoate is COC(=O)c1ccccc1N(CCC(=O)NCCC(C)C)S(C)(=O)=O.
What is the InChIKey of methyl 2-[[3-(3-methylbutylamino)-3-oxopropyl]-methylsulfonylamino]benzoate?
The InChIKey is KTAYWJNZRRWNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-13(2)9-11-18-16(20)10-12-19(25(4,22)23)15-8-6-5-7-14(15)17(21)24-3/h5-8,13H,9-12H2,1-4H3,(H,18,20).
What are the key properties of methyl 2-[[3-(3-methylbutylamino)-3-oxopropyl]-methylsulfonylamino]benzoate?
methyl 2-[[3-(3-methylbutylamino)-3-oxopropyl]-methylsulfonylamino]benzoate has a molecular weight of 370.47 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(3-methylbutylamino)-3-oxopropyl]-methylsulfonylamino]benzoate is sourced from PubChem (CID 113145571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).