tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate

C24H29BrFNO5S — CID 58409093

IUPACtert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1cc(F)cc(Br)c1)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2
InChIInChI=1S/C24H29BrFNO5S/c1-23(2,3)32-22(28)15-27(14-16-10-18(25)13-19(26)11-16)33(29,30)20-6-7-21-17(12-20)8-9-24(4,5)31-21/h6-7,10-13H,8-9,14-15H2,1-5H3
InChIKeyXAUPVWQYXDCENT-UHFFFAOYSA-N
MW542.47 g/mol
LogP5.22
Rot. Bonds6

About tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate

tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate (PubChem CID 58409093) has the molecular formula C24H29BrFNO5S and a molecular weight of 542.47 g/mol. Its IUPAC name is tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate
PubChem CID58409093
Molecular FormulaC24H29BrFNO5S
Molecular Weight542.47 g/mol
Exact Mass541.09
IUPAC Nametert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1cc(F)cc(Br)c1)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2
InChIInChI=1S/C24H29BrFNO5S/c1-23(2,3)32-22(28)15-27(14-16-10-18(25)13-19(26)11-16)33(29,30)20-6-7-21-17(12-20)8-9-24(4,5)31-21/h6-7,10-13H,8-9,14-15H2,1-5H3
InChIKeyXAUPVWQYXDCENT-UHFFFAOYSA-N
XLogP5.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.47
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate (CID 58409093) is tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate is CC(C)(C)OC(=O)CN(Cc1cc(F)cc(Br)c1)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2.
What is the InChIKey of tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate?
The InChIKey is XAUPVWQYXDCENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrFNO5S/c1-23(2,3)32-22(28)15-27(14-16-10-18(25)13-19(26)11-16)33(29,30)20-6-7-21-17(12-20)8-9-24(4,5)31-21/h6-7,10-13H,8-9,14-15H2,1-5H3.
What are the key properties of tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate?
tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate has a molecular weight of 542.47 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate is sourced from PubChem (CID 58409093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).