tert-butyl (2S)-1-(1,4-dichloroisoquinolin-7-yl)sulfonylpyrrolidine-2-carboxylate

C18H20Cl2N2O4S — CID 16658180

IUPACtert-butyl (2S)-1-(1,4-dichloroisoquinolin-7-yl)sulfonylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1
InChIInChI=1S/C18H20Cl2N2O4S/c1-18(2,3)26-17(23)15-5-4-8-22(15)27(24,25)11-6-7-12-13(9-11)16(20)21-10-14(12)19/h6-7,9-10,15H,4-5,8H2,1-3H3/t15-/m0/s1
InChIKeyNNPRSJWMOALALA-HNNXBMFYSA-N
MW431.34 g/mol
LogP4.04
Rot. Bonds3

About tert-butyl (2S)-1-(1,4-dichloroisoquinolin-7-yl)sulfonylpyrrolidine-2-carboxylate

tert-butyl (2S)-1-(1,4-dichloroisoquinolin-7-yl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 16658180) has the molecular formula C18H20Cl2N2O4S and a molecular weight of 431.34 g/mol. Its IUPAC name is tert-butyl (2S)-1-(1,4-dichloroisoquinolin-7-yl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(1,4-dichloroisoquinolin-7-yl)sulfonylpyrrolidine-2-carboxylate
PubChem CID16658180
Molecular FormulaC18H20Cl2N2O4S
Molecular Weight431.34 g/mol
Exact Mass430.05
IUPAC Nametert-butyl (2S)-1-(1,4-dichloroisoquinolin-7-yl)sulfonylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1
InChIInChI=1S/C18H20Cl2N2O4S/c1-18(2,3)26-17(23)15-5-4-8-22(15)27(24,25)11-6-7-12-13(9-11)16(20)21-10-14(12)19/h6-7,9-10,15H,4-5,8H2,1-3H3/t15-/m0/s1
InChIKeyNNPRSJWMOALALA-HNNXBMFYSA-N
XLogP4.04
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-chloro-7-[(2S)-2-methylpyrrolidin-1-yl]sulfonylisoquinoline
CID 54067483
tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 90891523
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43008145
1-[(5,6-dichloro-3-pyridinyl)sulfonyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 64606663
tert-butyl (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate
CID 80999314
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
tert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 81004587
2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine;1,4-dichloro-7-pyrrolidin-1-ylsulfonylisoquinoline
CID 160689624
tert-butyl (2S)-1-(dimethylsulfamoyl)pyrrolidine-2-carboxylate
CID 81005721
tert-butyl (2R)-1-(5-chloropyridine-2-carbonyl)pyrrolidine-2-carboxylate
CID 80998555
tert-butyl (2S)-1-cyclopropylsulfonylpyrrolidine-2-carboxylate
CID 81004849
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2960770

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(1,4-dichloroisoquinolin-7-yl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(1,4-dichloroisoquinolin-7-yl)sulfonylpyrrolidine-2-carboxylate (CID 16658180) is tert-butyl (2S)-1-(1,4-dichloroisoquinolin-7-yl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(1,4-dichloroisoquinolin-7-yl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(1,4-dichloroisoquinolin-7-yl)sulfonylpyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1.
What is the InChIKey of tert-butyl (2S)-1-(1,4-dichloroisoquinolin-7-yl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is NNPRSJWMOALALA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O4S/c1-18(2,3)26-17(23)15-5-4-8-22(15)27(24,25)11-6-7-12-13(9-11)16(20)21-10-14(12)19/h6-7,9-10,15H,4-5,8H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(1,4-dichloroisoquinolin-7-yl)sulfonylpyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(1,4-dichloroisoquinolin-7-yl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 431.34 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 (2S)-1-(1,4-dichloroisoquinolin-7-yl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 16658180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).