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

C25H29BrN2O5S — CID 58409104

IUPACtert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate
SMILES[C-]#[N+]c1cc(Br)cc(CN(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)c1
InChIInChI=1S/C25H29BrN2O5S/c1-24(2,3)33-23(29)16-28(15-17-11-19(26)14-20(12-17)27-6)34(30,31)21-7-8-22-18(13-21)9-10-25(4,5)32-22/h7-8,11-14H,9-10,15-16H2,1-5H3
InChIKeyOLWHXNHKQBZDKA-UHFFFAOYSA-N
MW549.49 g/mol
LogP5.64
Rot. Bonds6

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

tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate (PubChem CID 58409104) has the molecular formula C25H29BrN2O5S and a molecular weight of 549.49 g/mol. Its IUPAC name is tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate
PubChem CID58409104
Molecular FormulaC25H29BrN2O5S
Molecular Weight549.49 g/mol
Exact Mass548.10
IUPAC Nametert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate
SMILES[C-]#[N+]c1cc(Br)cc(CN(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)c1
InChIInChI=1S/C25H29BrN2O5S/c1-24(2,3)33-23(29)16-28(15-17-11-19(26)14-20(12-17)27-6)34(30,31)21-7-8-22-18(13-21)9-10-25(4,5)32-22/h7-8,11-14H,9-10,15-16H2,1-5H3
InChIKeyOLWHXNHKQBZDKA-UHFFFAOYSA-N
XLogP5.64
TPSA77.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.49
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate (CID 58409104) is tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate is [C-]#[N+]c1cc(Br)cc(CN(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)c1.
What is the InChIKey of tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate?
The InChIKey is OLWHXNHKQBZDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O5S/c1-24(2,3)33-23(29)16-28(15-17-11-19(26)14-20(12-17)27-6)34(30,31)21-7-8-22-18(13-21)9-10-25(4,5)32-22/h7-8,11-14H,9-10,15-16H2,1-5H3.
What are the key properties of tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate?
tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate has a molecular weight of 549.49 g/mol, XLogP of 5.64, 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-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate is sourced from PubChem (CID 58409104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).