tert-butyl N-[2-[butyl(isoquinolin-6-ylsulfonyl)amino]ethyl]carbamate

C20H29N3O4S — CID 118630398

IUPACtert-butyl N-[2-[butyl(isoquinolin-6-ylsulfonyl)amino]ethyl]carbamate
SMILESCCCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2cnccc2c1
InChIInChI=1S/C20H29N3O4S/c1-5-6-12-23(13-11-22-19(24)27-20(2,3)4)28(25,26)18-8-7-17-15-21-10-9-16(17)14-18/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,22,24)
InChIKeyRDXMYGPRLGKIFD-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.55
Rot. Bonds8

About tert-butyl N-[2-[butyl(isoquinolin-6-ylsulfonyl)amino]ethyl]carbamate

tert-butyl N-[2-[butyl(isoquinolin-6-ylsulfonyl)amino]ethyl]carbamate (PubChem CID 118630398) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is tert-butyl N-[2-[butyl(isoquinolin-6-ylsulfonyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[butyl(isoquinolin-6-ylsulfonyl)amino]ethyl]carbamate
PubChem CID118630398
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Nametert-butyl N-[2-[butyl(isoquinolin-6-ylsulfonyl)amino]ethyl]carbamate
SMILESCCCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2cnccc2c1
InChIInChI=1S/C20H29N3O4S/c1-5-6-12-23(13-11-22-19(24)27-20(2,3)4)28(25,26)18-8-7-17-15-21-10-9-16(17)14-18/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,22,24)
InChIKeyRDXMYGPRLGKIFD-UHFFFAOYSA-N
XLogP3.55
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[butyl(isoquinolin-6-ylsulfonyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[butyl(isoquinolin-6-ylsulfonyl)amino]ethyl]carbamate (CID 118630398) is tert-butyl N-[2-[butyl(isoquinolin-6-ylsulfonyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[butyl(isoquinolin-6-ylsulfonyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[butyl(isoquinolin-6-ylsulfonyl)amino]ethyl]carbamate is CCCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2cnccc2c1.
What is the InChIKey of tert-butyl N-[2-[butyl(isoquinolin-6-ylsulfonyl)amino]ethyl]carbamate?
The InChIKey is RDXMYGPRLGKIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-5-6-12-23(13-11-22-19(24)27-20(2,3)4)28(25,26)18-8-7-17-15-21-10-9-16(17)14-18/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl N-[2-[butyl(isoquinolin-6-ylsulfonyl)amino]ethyl]carbamate?
tert-butyl N-[2-[butyl(isoquinolin-6-ylsulfonyl)amino]ethyl]carbamate has a molecular weight of 407.54 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[butyl(isoquinolin-6-ylsulfonyl)amino]ethyl]carbamate is sourced from PubChem (CID 118630398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).