ethyl 2-[[5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]butanoate

C21H23BrN2O7S — CID 141414544

IUPACethyl 2-[[5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]butanoate
SMILESCCOC(=O)C(CC)Oc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C21H23BrN2O7S/c1-5-16(21(25)29-6-2)30-19-11-18-14(12(3)23-31-18)10-15(19)24-32(26,27)20-9-13(22)7-8-17(20)28-4/h7-11,16,24H,5-6H2,1-4H3
InChIKeyYJZXCHWWXBCVPR-UHFFFAOYSA-N
MW527.39 g/mol
LogP4.43
Rot. Bonds9

About ethyl 2-[[5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]butanoate

ethyl 2-[[5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]butanoate (PubChem CID 141414544) has the molecular formula C21H23BrN2O7S and a molecular weight of 527.39 g/mol. Its IUPAC name is ethyl 2-[[5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[[5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]butanoate
PubChem CID141414544
Molecular FormulaC21H23BrN2O7S
Molecular Weight527.39 g/mol
Exact Mass526.04
IUPAC Nameethyl 2-[[5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]butanoate
SMILESCCOC(=O)C(CC)Oc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C21H23BrN2O7S/c1-5-16(21(25)29-6-2)30-19-11-18-14(12(3)23-31-18)10-15(19)24-32(26,27)20-9-13(22)7-8-17(20)28-4/h7-11,16,24H,5-6H2,1-4H3
InChIKeyYJZXCHWWXBCVPR-UHFFFAOYSA-N
XLogP4.43
TPSA116.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.39
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]butanoate?
The IUPAC name of ethyl 2-[[5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]butanoate (CID 141414544) is ethyl 2-[[5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]butanoate.
What is the SMILES notation for ethyl 2-[[5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]butanoate?
The canonical SMILES for ethyl 2-[[5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]butanoate is CCOC(=O)C(CC)Oc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OC.
What is the InChIKey of ethyl 2-[[5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]butanoate?
The InChIKey is YJZXCHWWXBCVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O7S/c1-5-16(21(25)29-6-2)30-19-11-18-14(12(3)23-31-18)10-15(19)24-32(26,27)20-9-13(22)7-8-17(20)28-4/h7-11,16,24H,5-6H2,1-4H3.
What are the key properties of ethyl 2-[[5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]butanoate?
ethyl 2-[[5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]butanoate has a molecular weight of 527.39 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]butanoate is sourced from PubChem (CID 141414544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).