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

C24H30BrNO5S — CID 58409105

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

tert-butyl 2-[(3-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate (PubChem CID 58409105) has the molecular formula C24H30BrNO5S and a molecular weight of 524.48 g/mol. Its IUPAC name is tert-butyl 2-[(3-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate
• PubChem CID: 58409105
• Molecular Formula: C24H30BrNO5S
• Molecular Weight: 524.48 g/mol
• Exact Mass: 523.10
• IUPAC Name: tert-butyl 2-[(3-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CN(Cc1cccc(Br)c1)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2
• InChI: InChI=1S/C24H30BrNO5S/c1-23(2,3)31-22(27)16-26(15-17-7-6-8-19(25)13-17)32(28,29)20-9-10-21-18(14-20)11-12-24(4,5)30-21/h6-10,13-14H,11-12,15-16H2,1-5H3
• InChIKey: MBUZWUYCNPRDLW-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.48
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate?

The IUPAC name of tert-butyl 2-[(3-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate (CID 58409105) is tert-butyl 2-[(3-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[(3-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[(3-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate is CC(C)(C)OC(=O)CN(Cc1cccc(Br)c1)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2.

What is the InChIKey of tert-butyl 2-[(3-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate?

The InChIKey is MBUZWUYCNPRDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrNO5S/c1-23(2,3)31-22(27)16-26(15-17-7-6-8-19(25)13-17)32(28,29)20-9-10-21-18(14-20)11-12-24(4,5)30-21/h6-10,13-14H,11-12,15-16H2,1-5H3.

What are the key properties of tert-butyl 2-[(3-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate?

tert-butyl 2-[(3-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate has a molecular weight of 524.48 g/mol, XLogP of 5.09, 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-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate is sourced from PubChem (CID 58409105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).