tert-butyl 3-[(3-chloroquinoxalin-2-yl)sulfinylmethyl]piperidine-1-carboxylate

C19H24ClN3O3S — CID 71631274

IUPACtert-butyl 3-[(3-chloroquinoxalin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CS(=O)c2nc3ccccc3nc2Cl)C1
InChIInChI=1S/C19H24ClN3O3S/c1-19(2,3)26-18(24)23-10-6-7-13(11-23)12-27(25)17-16(20)21-14-8-4-5-9-15(14)22-17/h4-5,8-9,13H,6-7,10-12H2,1-3H3
InChIKeyOJWXGRQFDWTTPR-UHFFFAOYSA-N
MW409.94 g/mol
LogP4.04
Rot. Bonds3

About tert-butyl 3-[(3-chloroquinoxalin-2-yl)sulfinylmethyl]piperidine-1-carboxylate

tert-butyl 3-[(3-chloroquinoxalin-2-yl)sulfinylmethyl]piperidine-1-carboxylate (PubChem CID 71631274) has the molecular formula C19H24ClN3O3S and a molecular weight of 409.94 g/mol. Its IUPAC name is tert-butyl 3-[(3-chloroquinoxalin-2-yl)sulfinylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-chloroquinoxalin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
PubChem CID71631274
Molecular FormulaC19H24ClN3O3S
Molecular Weight409.94 g/mol
Exact Mass409.12
IUPAC Nametert-butyl 3-[(3-chloroquinoxalin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CS(=O)c2nc3ccccc3nc2Cl)C1
InChIInChI=1S/C19H24ClN3O3S/c1-19(2,3)26-18(24)23-10-6-7-13(11-23)12-27(25)17-16(20)21-14-8-4-5-9-15(14)22-17/h4-5,8-9,13H,6-7,10-12H2,1-3H3
InChIKeyOJWXGRQFDWTTPR-UHFFFAOYSA-N
XLogP4.04
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172632
tert-butyl (3S)-3-(3-chloroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate
CID 71629390
tert-butyl (3R)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172579
tert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176263
tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172578
tert-butyl (3S)-3-[(3-methoxyquinoxalin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97168352
tert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate
CID 71630538
tert-butyl 3-(chlorosulfinylmethyl)piperidine-1-carboxylate
CID 165452616
tert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176473
tert-butyl (3R)-3-[3-(3-ethoxyquinoxalin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97177775
tert-butyl 3-(sulfinamoylmethyl)piperidine-1-carboxylate
CID 165459517
tert-butyl (3R)-3-[(quinoxalin-2-ylamino)methyl]piperidine-1-carboxylate
CID 95929019

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-chloroquinoxalin-2-yl)sulfinylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-chloroquinoxalin-2-yl)sulfinylmethyl]piperidine-1-carboxylate (CID 71631274) is tert-butyl 3-[(3-chloroquinoxalin-2-yl)sulfinylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-chloroquinoxalin-2-yl)sulfinylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-chloroquinoxalin-2-yl)sulfinylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CS(=O)c2nc3ccccc3nc2Cl)C1.
What is the InChIKey of tert-butyl 3-[(3-chloroquinoxalin-2-yl)sulfinylmethyl]piperidine-1-carboxylate?
The InChIKey is OJWXGRQFDWTTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3S/c1-19(2,3)26-18(24)23-10-6-7-13(11-23)12-27(25)17-16(20)21-14-8-4-5-9-15(14)22-17/h4-5,8-9,13H,6-7,10-12H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-chloroquinoxalin-2-yl)sulfinylmethyl]piperidine-1-carboxylate?
tert-butyl 3-[(3-chloroquinoxalin-2-yl)sulfinylmethyl]piperidine-1-carboxylate has a molecular weight of 409.94 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-chloroquinoxalin-2-yl)sulfinylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71631274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).