tert-butyl 2-[cyclopentylmethyl-(1,4-dichloroisoquinolin-7-yl)sulfonylamino]acetate

C21H26Cl2N2O4S — CID 16658469

IUPACtert-butyl 2-[cyclopentylmethyl-(1,4-dichloroisoquinolin-7-yl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CN(CC1CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1
InChIInChI=1S/C21H26Cl2N2O4S/c1-21(2,3)29-19(26)13-25(12-14-6-4-5-7-14)30(27,28)15-8-9-16-17(10-15)20(23)24-11-18(16)22/h8-11,14H,4-7,12-13H2,1-3H3
InChIKeyFCDMLRKFOHKYJF-UHFFFAOYSA-N
MW473.42 g/mol
LogP5.06
Rot. Bonds6

About tert-butyl 2-[cyclopentylmethyl-(1,4-dichloroisoquinolin-7-yl)sulfonylamino]acetate

tert-butyl 2-[cyclopentylmethyl-(1,4-dichloroisoquinolin-7-yl)sulfonylamino]acetate (PubChem CID 16658469) has the molecular formula C21H26Cl2N2O4S and a molecular weight of 473.42 g/mol. Its IUPAC name is tert-butyl 2-[cyclopentylmethyl-(1,4-dichloroisoquinolin-7-yl)sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[cyclopentylmethyl-(1,4-dichloroisoquinolin-7-yl)sulfonylamino]acetate
PubChem CID16658469
Molecular FormulaC21H26Cl2N2O4S
Molecular Weight473.42 g/mol
Exact Mass472.10
IUPAC Nametert-butyl 2-[cyclopentylmethyl-(1,4-dichloroisoquinolin-7-yl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CN(CC1CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1
InChIInChI=1S/C21H26Cl2N2O4S/c1-21(2,3)29-19(26)13-25(12-14-6-4-5-7-14)30(27,28)15-8-9-16-17(10-15)20(23)24-11-18(16)22/h8-11,14H,4-7,12-13H2,1-3H3
InChIKeyFCDMLRKFOHKYJF-UHFFFAOYSA-N
XLogP5.06
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.42
LogP ≤ 55.06
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[cyclopentylmethyl-(1,4-dichloroisoquinolin-7-yl)sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[cyclopentylmethyl-(1,4-dichloroisoquinolin-7-yl)sulfonylamino]acetate (CID 16658469) is tert-butyl 2-[cyclopentylmethyl-(1,4-dichloroisoquinolin-7-yl)sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[cyclopentylmethyl-(1,4-dichloroisoquinolin-7-yl)sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[cyclopentylmethyl-(1,4-dichloroisoquinolin-7-yl)sulfonylamino]acetate is CC(C)(C)OC(=O)CN(CC1CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1.
What is the InChIKey of tert-butyl 2-[cyclopentylmethyl-(1,4-dichloroisoquinolin-7-yl)sulfonylamino]acetate?
The InChIKey is FCDMLRKFOHKYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O4S/c1-21(2,3)29-19(26)13-25(12-14-6-4-5-7-14)30(27,28)15-8-9-16-17(10-15)20(23)24-11-18(16)22/h8-11,14H,4-7,12-13H2,1-3H3.
What are the key properties of tert-butyl 2-[cyclopentylmethyl-(1,4-dichloroisoquinolin-7-yl)sulfonylamino]acetate?
tert-butyl 2-[cyclopentylmethyl-(1,4-dichloroisoquinolin-7-yl)sulfonylamino]acetate has a molecular weight of 473.42 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[cyclopentylmethyl-(1,4-dichloroisoquinolin-7-yl)sulfonylamino]acetate is sourced from PubChem (CID 16658469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).