tert-butyl 2-[3-[[(4-methoxyphenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetate

C30H33N3O6S — CID 54050438

IUPACtert-butyl 2-[3-[[(4-methoxyphenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(-n3cccn3)cc2)Cc2cccc(OCC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C30H33N3O6S/c1-30(2,3)39-29(34)22-38-27-8-5-7-24(19-27)21-32(40(35,36)28-15-13-26(37-4)14-16-28)20-23-9-11-25(12-10-23)33-18-6-17-31-33/h5-19H,20-22H2,1-4H3
InChIKeyLSMZTWYFTPVLHO-UHFFFAOYSA-N
MW563.68 g/mol
LogP4.99
Rot. Bonds11

About tert-butyl 2-[3-[[(4-methoxyphenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetate

tert-butyl 2-[3-[[(4-methoxyphenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetate (PubChem CID 54050438) has the molecular formula C30H33N3O6S and a molecular weight of 563.68 g/mol. Its IUPAC name is tert-butyl 2-[3-[[(4-methoxyphenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[(4-methoxyphenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetate
PubChem CID54050438
Molecular FormulaC30H33N3O6S
Molecular Weight563.68 g/mol
Exact Mass563.21
IUPAC Nametert-butyl 2-[3-[[(4-methoxyphenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(-n3cccn3)cc2)Cc2cccc(OCC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C30H33N3O6S/c1-30(2,3)39-29(34)22-38-27-8-5-7-24(19-27)21-32(40(35,36)28-15-13-26(37-4)14-16-28)20-23-9-11-25(12-10-23)33-18-6-17-31-33/h5-19H,20-22H2,1-4H3
InChIKeyLSMZTWYFTPVLHO-UHFFFAOYSA-N
XLogP4.99
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[(4-methoxyphenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[[(4-methoxyphenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetate (CID 54050438) is tert-butyl 2-[3-[[(4-methoxyphenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[[(4-methoxyphenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[[(4-methoxyphenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetate is COc1ccc(S(=O)(=O)N(Cc2ccc(-n3cccn3)cc2)Cc2cccc(OCC(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl 2-[3-[[(4-methoxyphenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetate?
The InChIKey is LSMZTWYFTPVLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6S/c1-30(2,3)39-29(34)22-38-27-8-5-7-24(19-27)21-32(40(35,36)28-15-13-26(37-4)14-16-28)20-23-9-11-25(12-10-23)33-18-6-17-31-33/h5-19H,20-22H2,1-4H3.
What are the key properties of tert-butyl 2-[3-[[(4-methoxyphenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetate?
tert-butyl 2-[3-[[(4-methoxyphenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetate has a molecular weight of 563.68 g/mol, XLogP of 4.99, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[(4-methoxyphenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetate is sourced from PubChem (CID 54050438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).