tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate

C19H24FN3O4S — CID 67242641

IUPACtert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(S(=O)(=O)c2cccc3cncc(F)c23)C1
InChIInChI=1S/C19H24FN3O4S/c1-19(2,3)27-18(24)22-14-7-5-9-23(12-14)28(25,26)16-8-4-6-13-10-21-11-15(20)17(13)16/h4,6,8,10-11,14H,5,7,9,12H2,1-3H3,(H,22,24)
InChIKeyKUIPMIOMXLUALY-UHFFFAOYSA-N
MW409.48 g/mol
LogP3.05
Rot. Bonds3

About tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate

tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate (PubChem CID 67242641) has the molecular formula C19H24FN3O4S and a molecular weight of 409.48 g/mol. Its IUPAC name is tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate
PubChem CID67242641
Molecular FormulaC19H24FN3O4S
Molecular Weight409.48 g/mol
Exact Mass409.15
IUPAC Nametert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(S(=O)(=O)c2cccc3cncc(F)c23)C1
InChIInChI=1S/C19H24FN3O4S/c1-19(2,3)27-18(24)22-14-7-5-9-23(12-14)28(25,26)16-8-4-6-13-10-21-11-15(20)17(13)16/h4,6,8,10-11,14H,5,7,9,12H2,1-3H3,(H,22,24)
InChIKeyKUIPMIOMXLUALY-UHFFFAOYSA-N
XLogP3.05
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.05
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
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tert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67242852
tert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 118488194
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-[(3R)-1-(1,4-dichloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 86627809
tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-3-yl]carbamate
CID 71632038
tert-butyl N-[1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepane-1-carbonyl]cyclopropyl]carbamate
CID 70949219
tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate
CID 170855227
tert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 166174761
tert-butyl N-(1-chlorosulfonylpiperidin-3-yl)carbamate
CID 175525054

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate (CID 67242641) is tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(S(=O)(=O)c2cccc3cncc(F)c23)C1.
What is the InChIKey of tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate?
The InChIKey is KUIPMIOMXLUALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O4S/c1-19(2,3)27-18(24)22-14-7-5-9-23(12-14)28(25,26)16-8-4-6-13-10-21-11-15(20)17(13)16/h4,6,8,10-11,14H,5,7,9,12H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate?
tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate has a molecular weight of 409.48 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate is sourced from PubChem (CID 67242641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).