tert-butyl 7-chlorosulfonyl-3,4-dihydro-2H-quinoline-1-carboxylate

C14H18ClNO4S — CID 131556812

IUPACtert-butyl 7-chlorosulfonyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C14H18ClNO4S/c1-14(2,3)20-13(17)16-8-4-5-10-6-7-11(9-12(10)16)21(15,18)19/h6-7,9H,4-5,8H2,1-3H3
InChIKeyYXZDIGOVYMJGQZ-UHFFFAOYSA-N
MW331.82 g/mol
LogP3.30
Rot. Bonds1

About tert-butyl 7-chlorosulfonyl-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 7-chlorosulfonyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 131556812) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is tert-butyl 7-chlorosulfonyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chlorosulfonyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID131556812
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Nametert-butyl 7-chlorosulfonyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C14H18ClNO4S/c1-14(2,3)20-13(17)16-8-4-5-10-6-7-11(9-12(10)16)21(15,18)19/h6-7,9H,4-5,8H2,1-3H3
InChIKeyYXZDIGOVYMJGQZ-UHFFFAOYSA-N
XLogP3.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 72710357
1-(2-methylpropanoyl)-3,4-dihydro-2H-quinoline-7-sulfonyl chloride
CID 54594044
tert-butyl 7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59556816
tert-butyl 7-(methylsulfanylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 143416963
tert-butyl 7-(1,1-difluoropropan-2-ylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 107248618
tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818
ethane;1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-sulfonyl chloride
CID 143531326
1-propan-2-yl-3,4-dihydro-2H-quinoline-7-sulfonyl chloride
CID 84713685
1-methyl-2,3,4,5-tetrahydro-1-benzazepine-8-sulfonyl chloride
CID 84709963
tert-butyl 6-(2-aminopropan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117469429
1-(cyclopropanecarbonyl)-2,3-dihydroindole-6-sulfonyl chloride
CID 54594046
tert-butyl 7-[(5-bromothiophen-2-yl)methylamino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 113242515

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chlorosulfonyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 7-chlorosulfonyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 131556812) is tert-butyl 7-chlorosulfonyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 7-chlorosulfonyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 7-chlorosulfonyl-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1CCCc2ccc(S(=O)(=O)Cl)cc21.
What is the InChIKey of tert-butyl 7-chlorosulfonyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is YXZDIGOVYMJGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-14(2,3)20-13(17)16-8-4-5-10-6-7-11(9-12(10)16)21(15,18)19/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 7-chlorosulfonyl-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 7-chlorosulfonyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 331.82 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chlorosulfonyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 131556812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).