methyl 4-[[2-[butyl(methyl)amino]-2-oxoethyl]-methylsulfonylamino]benzoate

C16H24N2O5S — CID 113156042

IUPACmethyl 4-[[2-[butyl(methyl)amino]-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCCCCN(C)C(=O)CN(c1ccc(C(=O)OC)cc1)S(C)(=O)=O
InChIInChI=1S/C16H24N2O5S/c1-5-6-11-17(2)15(19)12-18(24(4,21)22)14-9-7-13(8-10-14)16(20)23-3/h7-10H,5-6,11-12H2,1-4H3
InChIKeyOKMYBEZFFORRJO-UHFFFAOYSA-N
MW356.44 g/mol
LogP1.50
Rot. Bonds8

About methyl 4-[[2-[butyl(methyl)amino]-2-oxoethyl]-methylsulfonylamino]benzoate

methyl 4-[[2-[butyl(methyl)amino]-2-oxoethyl]-methylsulfonylamino]benzoate (PubChem CID 113156042) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is methyl 4-[[2-[butyl(methyl)amino]-2-oxoethyl]-methylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[butyl(methyl)amino]-2-oxoethyl]-methylsulfonylamino]benzoate
PubChem CID113156042
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Namemethyl 4-[[2-[butyl(methyl)amino]-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCCCCN(C)C(=O)CN(c1ccc(C(=O)OC)cc1)S(C)(=O)=O
InChIInChI=1S/C16H24N2O5S/c1-5-6-11-17(2)15(19)12-18(24(4,21)22)14-9-7-13(8-10-14)16(20)23-3/h7-10H,5-6,11-12H2,1-4H3
InChIKeyOKMYBEZFFORRJO-UHFFFAOYSA-N
XLogP1.50
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[methylsulfonyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]benzoate
CID 56539379
N-butyl-3-(4-chloro-N-methylsulfonylanilino)-N-methylpropanamide
CID 113143908
N-butyl-2-(2-ethyl-N-methylsulfonylanilino)-N-methylacetamide
CID 113154116
methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156021
methyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate
CID 113071235
N-butyl-2-(2-fluoro-N-methylsulfonylanilino)-N-methylacetamide
CID 113154697
methyl 4-[[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate
CID 56539828
methyl 4-[[methyl(pentyl)carbamoyl]-(trifluoromethyl)amino]benzoate
CID 162695114
N-butyl-2-(2-tert-butyl-N-methylsulfonylanilino)-N-methylacetamide
CID 113154582
N-butyl-N-methyl-3-(N-methylsulfonyl-4-propan-2-ylanilino)propanamide
CID 113143083
N-butyl-2-(2,4-dimethyl-N-methylsulfonylanilino)-N-methylacetamide
CID 113153840
methyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 56539381

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[butyl(methyl)amino]-2-oxoethyl]-methylsulfonylamino]benzoate?
The IUPAC name of methyl 4-[[2-[butyl(methyl)amino]-2-oxoethyl]-methylsulfonylamino]benzoate (CID 113156042) is methyl 4-[[2-[butyl(methyl)amino]-2-oxoethyl]-methylsulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[[2-[butyl(methyl)amino]-2-oxoethyl]-methylsulfonylamino]benzoate?
The canonical SMILES for methyl 4-[[2-[butyl(methyl)amino]-2-oxoethyl]-methylsulfonylamino]benzoate is CCCCN(C)C(=O)CN(c1ccc(C(=O)OC)cc1)S(C)(=O)=O.
What is the InChIKey of methyl 4-[[2-[butyl(methyl)amino]-2-oxoethyl]-methylsulfonylamino]benzoate?
The InChIKey is OKMYBEZFFORRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-5-6-11-17(2)15(19)12-18(24(4,21)22)14-9-7-13(8-10-14)16(20)23-3/h7-10H,5-6,11-12H2,1-4H3.
What are the key properties of methyl 4-[[2-[butyl(methyl)amino]-2-oxoethyl]-methylsulfonylamino]benzoate?
methyl 4-[[2-[butyl(methyl)amino]-2-oxoethyl]-methylsulfonylamino]benzoate has a molecular weight of 356.44 g/mol, XLogP of 1.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[butyl(methyl)amino]-2-oxoethyl]-methylsulfonylamino]benzoate is sourced from PubChem (CID 113156042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).