tert-butyl N-(2-bromophenyl)sulfonyl-N-quinolin-8-ylcarbamate

C20H19BrN2O4S — CID 16759545

IUPACtert-butyl N-(2-bromophenyl)sulfonyl-N-quinolin-8-ylcarbamate
SMILESCC(C)(C)OC(=O)N(c1cccc2cccnc12)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C20H19BrN2O4S/c1-20(2,3)27-19(24)23(28(25,26)17-12-5-4-10-15(17)21)16-11-6-8-14-9-7-13-22-18(14)16/h4-13H,1-3H3
InChIKeyHVFAIFAONHQZJK-UHFFFAOYSA-N
MW463.35 g/mol
LogP5.13
Rot. Bonds3

About tert-butyl N-(2-bromophenyl)sulfonyl-N-quinolin-8-ylcarbamate

tert-butyl N-(2-bromophenyl)sulfonyl-N-quinolin-8-ylcarbamate (PubChem CID 16759545) has the molecular formula C20H19BrN2O4S and a molecular weight of 463.35 g/mol. Its IUPAC name is tert-butyl N-(2-bromophenyl)sulfonyl-N-quinolin-8-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-bromophenyl)sulfonyl-N-quinolin-8-ylcarbamate
PubChem CID16759545
Molecular FormulaC20H19BrN2O4S
Molecular Weight463.35 g/mol
Exact Mass462.02
IUPAC Nametert-butyl N-(2-bromophenyl)sulfonyl-N-quinolin-8-ylcarbamate
SMILESCC(C)(C)OC(=O)N(c1cccc2cccnc12)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C20H19BrN2O4S/c1-20(2,3)27-19(24)23(28(25,26)17-12-5-4-10-15(17)21)16-11-6-8-14-9-7-13-22-18(14)16/h4-13H,1-3H3
InChIKeyHVFAIFAONHQZJK-UHFFFAOYSA-N
XLogP5.13
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.35
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromophenyl)sulfonyl-N-quinolin-8-ylcarbamate?
The IUPAC name of tert-butyl N-(2-bromophenyl)sulfonyl-N-quinolin-8-ylcarbamate (CID 16759545) is tert-butyl N-(2-bromophenyl)sulfonyl-N-quinolin-8-ylcarbamate.
What is the SMILES notation for tert-butyl N-(2-bromophenyl)sulfonyl-N-quinolin-8-ylcarbamate?
The canonical SMILES for tert-butyl N-(2-bromophenyl)sulfonyl-N-quinolin-8-ylcarbamate is CC(C)(C)OC(=O)N(c1cccc2cccnc12)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of tert-butyl N-(2-bromophenyl)sulfonyl-N-quinolin-8-ylcarbamate?
The InChIKey is HVFAIFAONHQZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4S/c1-20(2,3)27-19(24)23(28(25,26)17-12-5-4-10-15(17)21)16-11-6-8-14-9-7-13-22-18(14)16/h4-13H,1-3H3.
What are the key properties of tert-butyl N-(2-bromophenyl)sulfonyl-N-quinolin-8-ylcarbamate?
tert-butyl N-(2-bromophenyl)sulfonyl-N-quinolin-8-ylcarbamate has a molecular weight of 463.35 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromophenyl)sulfonyl-N-quinolin-8-ylcarbamate is sourced from PubChem (CID 16759545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).