tert-butyl N-(1-benzylsulfonyl-7-bromo-3,4-dihydro-2H-quinolin-4-yl)carbamate

C21H25BrN2O4S — CID 151395000

IUPACtert-butyl N-(1-benzylsulfonyl-7-bromo-3,4-dihydro-2H-quinolin-4-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)Cc2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C21H25BrN2O4S/c1-21(2,3)28-20(25)23-18-11-12-24(19-13-16(22)9-10-17(18)19)29(26,27)14-15-7-5-4-6-8-15/h4-10,13,18H,11-12,14H2,1-3H3,(H,23,25)
InChIKeyOVGGRQBRBXUZAZ-UHFFFAOYSA-N
MW481.41 g/mol
LogP4.76
Rot. Bonds4

About tert-butyl N-(1-benzylsulfonyl-7-bromo-3,4-dihydro-2H-quinolin-4-yl)carbamate

tert-butyl N-(1-benzylsulfonyl-7-bromo-3,4-dihydro-2H-quinolin-4-yl)carbamate (PubChem CID 151395000) has the molecular formula C21H25BrN2O4S and a molecular weight of 481.41 g/mol. Its IUPAC name is tert-butyl N-(1-benzylsulfonyl-7-bromo-3,4-dihydro-2H-quinolin-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-benzylsulfonyl-7-bromo-3,4-dihydro-2H-quinolin-4-yl)carbamate
PubChem CID151395000
Molecular FormulaC21H25BrN2O4S
Molecular Weight481.41 g/mol
Exact Mass480.07
IUPAC Nametert-butyl N-(1-benzylsulfonyl-7-bromo-3,4-dihydro-2H-quinolin-4-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)Cc2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C21H25BrN2O4S/c1-21(2,3)28-20(25)23-18-11-12-24(19-13-16(22)9-10-17(18)19)29(26,27)14-15-7-5-4-6-8-15/h4-10,13,18H,11-12,14H2,1-3H3,(H,23,25)
InChIKeyOVGGRQBRBXUZAZ-UHFFFAOYSA-N
XLogP4.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-benzylsulfonyl-7-bromo-3,4-dihydro-2H-quinolin-4-yl)carbamate?
The IUPAC name of tert-butyl N-(1-benzylsulfonyl-7-bromo-3,4-dihydro-2H-quinolin-4-yl)carbamate (CID 151395000) is tert-butyl N-(1-benzylsulfonyl-7-bromo-3,4-dihydro-2H-quinolin-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-benzylsulfonyl-7-bromo-3,4-dihydro-2H-quinolin-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-benzylsulfonyl-7-bromo-3,4-dihydro-2H-quinolin-4-yl)carbamate is CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)Cc2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of tert-butyl N-(1-benzylsulfonyl-7-bromo-3,4-dihydro-2H-quinolin-4-yl)carbamate?
The InChIKey is OVGGRQBRBXUZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4S/c1-21(2,3)28-20(25)23-18-11-12-24(19-13-16(22)9-10-17(18)19)29(26,27)14-15-7-5-4-6-8-15/h4-10,13,18H,11-12,14H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-(1-benzylsulfonyl-7-bromo-3,4-dihydro-2H-quinolin-4-yl)carbamate?
tert-butyl N-(1-benzylsulfonyl-7-bromo-3,4-dihydro-2H-quinolin-4-yl)carbamate has a molecular weight of 481.41 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-benzylsulfonyl-7-bromo-3,4-dihydro-2H-quinolin-4-yl)carbamate is sourced from PubChem (CID 151395000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).