tert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate

C18H22BrN3O4S — CID 67242852

IUPACtert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Br)c23)C1
InChIInChI=1S/C18H22BrN3O4S/c1-18(2,3)26-17(23)21-13-7-8-22(11-13)27(24,25)15-6-4-5-12-9-20-10-14(19)16(12)15/h4-6,9-10,13H,7-8,11H2,1-3H3,(H,21,23)/t13-/m0/s1
InChIKeySZRZJDHMGFHSJF-ZDUSSCGKSA-N
MW456.36 g/mol
LogP3.29
Rot. Bonds3

About tert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate (PubChem CID 67242852) has the molecular formula C18H22BrN3O4S and a molecular weight of 456.36 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
PubChem CID67242852
Molecular FormulaC18H22BrN3O4S
Molecular Weight456.36 g/mol
Exact Mass455.05
IUPAC Nametert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Br)c23)C1
InChIInChI=1S/C18H22BrN3O4S/c1-18(2,3)26-17(23)21-13-7-8-22(11-13)27(24,25)15-6-4-5-12-9-20-10-14(19)16(12)15/h4-6,9-10,13H,7-8,11H2,1-3H3,(H,21,23)/t13-/m0/s1
InChIKeySZRZJDHMGFHSJF-ZDUSSCGKSA-N
XLogP3.29
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67245848
tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate
CID 67242641
tert-butyl N-[2-[[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 67243828
tert-butyl N-[2-[[1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 67243830
tert-butyl N-[(3S)-1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 155425073
tert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 166174761
tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 126556208
tert-butyl N-[(3R)-1-(1,4-dichloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 86627809
1-(4-bromoisoquinolin-5-yl)sulfonyl-N-(oxan-4-yl)pyrrolidin-3-amine
CID 67244636
tert-butyl N-[1-[(2,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate
CID 123962338
tert-butyl N-[(3R)-1-(4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 90892616
tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129375288

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate (CID 67242852) is tert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Br)c23)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate?
The InChIKey is SZRZJDHMGFHSJF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22BrN3O4S/c1-18(2,3)26-17(23)21-13-7-8-22(11-13)27(24,25)15-6-4-5-12-9-20-10-14(19)16(12)15/h4-6,9-10,13H,7-8,11H2,1-3H3,(H,21,23)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate has a molecular weight of 456.36 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 67242852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).