methyl 3-[(butanoylamino)methyl]-5-(thiophen-2-ylsulfonylamino)benzoate

C17H20N2O5S2 — CID 118755819

IUPACmethyl 3-[(butanoylamino)methyl]-5-(thiophen-2-ylsulfonylamino)benzoate
SMILESCCCC(=O)NCc1cc(NS(=O)(=O)c2cccs2)cc(C(=O)OC)c1
InChIInChI=1S/C17H20N2O5S2/c1-3-5-15(20)18-11-12-8-13(17(21)24-2)10-14(9-12)19-26(22,23)16-6-4-7-25-16/h4,6-10,19H,3,5,11H2,1-2H3,(H,18,20)
InChIKeyYZAKLURJJTUJAG-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.75
Rot. Bonds8

About methyl 3-[(butanoylamino)methyl]-5-(thiophen-2-ylsulfonylamino)benzoate

methyl 3-[(butanoylamino)methyl]-5-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 118755819) has the molecular formula C17H20N2O5S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 3-[(butanoylamino)methyl]-5-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-[(butanoylamino)methyl]-5-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID118755819
Molecular FormulaC17H20N2O5S2
Molecular Weight396.49 g/mol
Exact Mass396.08
IUPAC Namemethyl 3-[(butanoylamino)methyl]-5-(thiophen-2-ylsulfonylamino)benzoate
SMILESCCCC(=O)NCc1cc(NS(=O)(=O)c2cccs2)cc(C(=O)OC)c1
InChIInChI=1S/C17H20N2O5S2/c1-3-5-15(20)18-11-12-8-13(17(21)24-2)10-14(9-12)19-26(22,23)16-6-4-7-25-16/h4,6-10,19H,3,5,11H2,1-2H3,(H,18,20)
InChIKeyYZAKLURJJTUJAG-UHFFFAOYSA-N
XLogP2.75
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(furan-2-ylmethylamino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25038628
dimethyl 5-[[2-(thiophen-2-ylsulfonylamino)acetyl]amino]benzene-1,3-dicarboxylate
CID 55676636
(3,3-dimethyl-2-oxobutyl) 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25037570
N-[3-(hydrazinecarbonyl)-5-(thiophen-2-ylsulfonylamino)phenyl]thiophene-2-sulfonamide
CID 2386135
N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-(thiophen-2-ylsulfonylamino)benzamide
CID 55790239
(3-chlorophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25043128
N-[[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]methyl]hexadecanamide
CID 90313060
N-[[4-(methoxymethyl)phenyl]methyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 37316745
N-pentyl-3-(thiophen-2-ylsulfonylamino)benzamide
CID 55786585
[2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25039023
N-[[3-(methoxymethyl)phenyl]methyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 55727615
(4-cyanophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 2412693

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(butanoylamino)methyl]-5-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of methyl 3-[(butanoylamino)methyl]-5-(thiophen-2-ylsulfonylamino)benzoate (CID 118755819) is methyl 3-[(butanoylamino)methyl]-5-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for methyl 3-[(butanoylamino)methyl]-5-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for methyl 3-[(butanoylamino)methyl]-5-(thiophen-2-ylsulfonylamino)benzoate is CCCC(=O)NCc1cc(NS(=O)(=O)c2cccs2)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(butanoylamino)methyl]-5-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is YZAKLURJJTUJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S2/c1-3-5-15(20)18-11-12-8-13(17(21)24-2)10-14(9-12)19-26(22,23)16-6-4-7-25-16/h4,6-10,19H,3,5,11H2,1-2H3,(H,18,20).
What are the key properties of methyl 3-[(butanoylamino)methyl]-5-(thiophen-2-ylsulfonylamino)benzoate?
methyl 3-[(butanoylamino)methyl]-5-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 396.49 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(butanoylamino)methyl]-5-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 118755819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).