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

C25H32BrNO5S — CID 58409101

IUPACtert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate
SMILESCc1cc(CN(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)ccc1Br
InChIInChI=1S/C25H32BrNO5S/c1-17-13-18(7-9-21(17)26)15-27(16-23(28)32-24(2,3)4)33(29,30)20-8-10-22-19(14-20)11-12-25(5,6)31-22/h7-10,13-14H,11-12,15-16H2,1-6H3
InChIKeyJSNYXIIFDCBCLC-UHFFFAOYSA-N
MW538.50 g/mol
LogP5.39
Rot. Bonds6

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

tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate (PubChem CID 58409101) has the molecular formula C25H32BrNO5S and a molecular weight of 538.50 g/mol. Its IUPAC name is tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate
PubChem CID58409101
Molecular FormulaC25H32BrNO5S
Molecular Weight538.50 g/mol
Exact Mass537.12
IUPAC Nametert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate
SMILESCc1cc(CN(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)ccc1Br
InChIInChI=1S/C25H32BrNO5S/c1-17-13-18(7-9-21(17)26)15-27(16-23(28)32-24(2,3)4)33(29,30)20-8-10-22-19(14-20)11-12-25(5,6)31-22/h7-10,13-14H,11-12,15-16H2,1-6H3
InChIKeyJSNYXIIFDCBCLC-UHFFFAOYSA-N
XLogP5.39
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate (CID 58409101) is tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate is Cc1cc(CN(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)ccc1Br.
What is the InChIKey of tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate?
The InChIKey is JSNYXIIFDCBCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrNO5S/c1-17-13-18(7-9-21(17)26)15-27(16-23(28)32-24(2,3)4)33(29,30)20-8-10-22-19(14-20)11-12-25(5,6)31-22/h7-10,13-14H,11-12,15-16H2,1-6H3.
What are the key properties of tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate?
tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate has a molecular weight of 538.50 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate is sourced from PubChem (CID 58409101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).