methyl 2-[5-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate

C20H27NO4S2 — CID 54135951

IUPACmethyl 2-[5-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate
SMILESCCCCc1ccc(CN(Cc2ccc(CC(=O)OC)s2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H27NO4S2/c1-4-5-6-16-7-9-17(10-8-16)14-21(27(3,23)24)15-19-12-11-18(26-19)13-20(22)25-2/h7-12H,4-6,13-15H2,1-3H3
InChIKeyNXSBJUVBALGUPS-UHFFFAOYSA-N
MW409.57 g/mol
LogP3.77
Rot. Bonds10

About methyl 2-[5-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate

methyl 2-[5-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate (PubChem CID 54135951) has the molecular formula C20H27NO4S2 and a molecular weight of 409.57 g/mol. Its IUPAC name is methyl 2-[5-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate
PubChem CID54135951
Molecular FormulaC20H27NO4S2
Molecular Weight409.57 g/mol
Exact Mass409.14
IUPAC Namemethyl 2-[5-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate
SMILESCCCCc1ccc(CN(Cc2ccc(CC(=O)OC)s2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H27NO4S2/c1-4-5-6-16-7-9-17(10-8-16)14-21(27(3,23)24)15-19-12-11-18(26-19)13-20(22)25-2/h7-12H,4-6,13-15H2,1-3H3
InChIKeyNXSBJUVBALGUPS-UHFFFAOYSA-N
XLogP3.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetate;methyl 2-[4-[2-(methanesulfonamido)ethyl]phenyl]acetate
CID 157328859
methyl 2-(4-butylphenyl)acetate
CID 10442975
methyl 2-[5-[[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate
CID 54333372
2-[2-[3-[(4-butylphenyl)methyl-methylsulfonylamino]propyl]phenyl]acetic acid
CID 22246796
methyl 2-[3-[[(4-butylphenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]acetate
CID 54262180
methyl 2-[3-[[methylsulfonyl-[(4-propan-2-yloxyphenyl)methyl]amino]methyl]phenyl]acetate
CID 57018824
methyl 2-(5-sulfamoylthiophen-2-yl)acetate
CID 60753569
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548
2-(4-butylphenyl)-N-methoxyacetamide
CID 60701248
methyl 2-(5-butanoylthiophen-2-yl)acetate
CID 13224044
methyl 2-(5-but-3-enylthiophen-2-yl)acetate
CID 58973629
methyl 2-[5-[(3-ethylsulfanylpropylamino)methyl]thiophen-2-yl]acetate
CID 114247942

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate (CID 54135951) is methyl 2-[5-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate is CCCCc1ccc(CN(Cc2ccc(CC(=O)OC)s2)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 2-[5-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate?
The InChIKey is NXSBJUVBALGUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4S2/c1-4-5-6-16-7-9-17(10-8-16)14-21(27(3,23)24)15-19-12-11-18(26-19)13-20(22)25-2/h7-12H,4-6,13-15H2,1-3H3.
What are the key properties of methyl 2-[5-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate?
methyl 2-[5-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate has a molecular weight of 409.57 g/mol, XLogP of 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 54135951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).