ethyl 2-[[4-(benzenesulfonamido)phenyl]methyl]-3-methylbutanoate

C20H25NO4S — CID 58974299

IUPACethyl 2-[[4-(benzenesulfonamido)phenyl]methyl]-3-methylbutanoate
SMILESCCOC(=O)C(Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)C(C)C
InChIInChI=1S/C20H25NO4S/c1-4-25-20(22)19(15(2)3)14-16-10-12-17(13-11-16)21-26(23,24)18-8-6-5-7-9-18/h5-13,15,19,21H,4,14H2,1-3H3
InChIKeyMTKILGQYZMFCJP-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.87
Rot. Bonds8

About ethyl 2-[[4-(benzenesulfonamido)phenyl]methyl]-3-methylbutanoate

ethyl 2-[[4-(benzenesulfonamido)phenyl]methyl]-3-methylbutanoate (PubChem CID 58974299) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is ethyl 2-[[4-(benzenesulfonamido)phenyl]methyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[4-(benzenesulfonamido)phenyl]methyl]-3-methylbutanoate
PubChem CID58974299
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Nameethyl 2-[[4-(benzenesulfonamido)phenyl]methyl]-3-methylbutanoate
SMILESCCOC(=O)C(Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)C(C)C
InChIInChI=1S/C20H25NO4S/c1-4-25-20(22)19(15(2)3)14-16-10-12-17(13-11-16)21-26(23,24)18-8-6-5-7-9-18/h5-13,15,19,21H,4,14H2,1-3H3
InChIKeyMTKILGQYZMFCJP-UHFFFAOYSA-N
XLogP3.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(benzenesulfonamido)phenyl]methyl]-3-methylbutanoate?
The IUPAC name of ethyl 2-[[4-(benzenesulfonamido)phenyl]methyl]-3-methylbutanoate (CID 58974299) is ethyl 2-[[4-(benzenesulfonamido)phenyl]methyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[[4-(benzenesulfonamido)phenyl]methyl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[[4-(benzenesulfonamido)phenyl]methyl]-3-methylbutanoate is CCOC(=O)C(Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)C(C)C.
What is the InChIKey of ethyl 2-[[4-(benzenesulfonamido)phenyl]methyl]-3-methylbutanoate?
The InChIKey is MTKILGQYZMFCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-4-25-20(22)19(15(2)3)14-16-10-12-17(13-11-16)21-26(23,24)18-8-6-5-7-9-18/h5-13,15,19,21H,4,14H2,1-3H3.
What are the key properties of ethyl 2-[[4-(benzenesulfonamido)phenyl]methyl]-3-methylbutanoate?
ethyl 2-[[4-(benzenesulfonamido)phenyl]methyl]-3-methylbutanoate has a molecular weight of 375.49 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(benzenesulfonamido)phenyl]methyl]-3-methylbutanoate is sourced from PubChem (CID 58974299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).