3-methylbutyl 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate

C18H23NO5S2 — CID 30138427

IUPAC3-methylbutyl 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
SMILESCC(C)CCOC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H23NO5S2/c1-14(2)10-11-23-17(20)13-24-16-8-6-15(7-9-16)19(3)26(21,22)18-5-4-12-25-18/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyDGFVQADAKPPERT-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.54
Rot. Bonds9

About 3-methylbutyl 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate

3-methylbutyl 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate (PubChem CID 30138427) has the molecular formula C18H23NO5S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-methylbutyl 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate.

Molecular Properties

Compound Name3-methylbutyl 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
PubChem CID30138427
Molecular FormulaC18H23NO5S2
Molecular Weight397.52 g/mol
Exact Mass397.10
IUPAC Name3-methylbutyl 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
SMILESCC(C)CCOC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H23NO5S2/c1-14(2)10-11-23-17(20)13-24-16-8-6-15(7-9-16)19(3)26(21,22)18-5-4-12-25-18/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyDGFVQADAKPPERT-UHFFFAOYSA-N
XLogP3.54
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?
The IUPAC name of 3-methylbutyl 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate (CID 30138427) is 3-methylbutyl 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate.
What is the SMILES notation for 3-methylbutyl 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?
The canonical SMILES for 3-methylbutyl 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate is CC(C)CCOC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of 3-methylbutyl 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?
The InChIKey is DGFVQADAKPPERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S2/c1-14(2)10-11-23-17(20)13-24-16-8-6-15(7-9-16)19(3)26(21,22)18-5-4-12-25-18/h4-9,12,14H,10-11,13H2,1-3H3.
What are the key properties of 3-methylbutyl 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?
3-methylbutyl 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate has a molecular weight of 397.52 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate is sourced from PubChem (CID 30138427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).