benzyl N-[2-[(5-chloroisoquinolin-8-yl)sulfonylamino]ethyl]carbamate

C19H18ClN3O4S — CID 14820602

IUPACbenzyl N-[2-[(5-chloroisoquinolin-8-yl)sulfonylamino]ethyl]carbamate
SMILESO=C(NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12)OCc1ccccc1
InChIInChI=1S/C19H18ClN3O4S/c20-17-6-7-18(16-12-21-9-8-15(16)17)28(25,26)23-11-10-22-19(24)27-13-14-4-2-1-3-5-14/h1-9,12,23H,10-11,13H2,(H,22,24)
InChIKeyJZAXUPHDDJICKI-UHFFFAOYSA-N
MW419.89 g/mol
LogP3.09
Rot. Bonds7

About benzyl N-[2-[(5-chloroisoquinolin-8-yl)sulfonylamino]ethyl]carbamate

benzyl N-[2-[(5-chloroisoquinolin-8-yl)sulfonylamino]ethyl]carbamate (PubChem CID 14820602) has the molecular formula C19H18ClN3O4S and a molecular weight of 419.89 g/mol. Its IUPAC name is benzyl N-[2-[(5-chloroisoquinolin-8-yl)sulfonylamino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(5-chloroisoquinolin-8-yl)sulfonylamino]ethyl]carbamate
PubChem CID14820602
Molecular FormulaC19H18ClN3O4S
Molecular Weight419.89 g/mol
Exact Mass419.07
IUPAC Namebenzyl N-[2-[(5-chloroisoquinolin-8-yl)sulfonylamino]ethyl]carbamate
SMILESO=C(NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12)OCc1ccccc1
InChIInChI=1S/C19H18ClN3O4S/c20-17-6-7-18(16-12-21-9-8-15(16)17)28(25,26)23-11-10-22-19(24)27-13-14-4-2-1-3-5-14/h1-9,12,23H,10-11,13H2,(H,22,24)
InChIKeyJZAXUPHDDJICKI-UHFFFAOYSA-N
XLogP3.09
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(5-chloroisoquinolin-8-yl)sulfonylamino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[(5-chloroisoquinolin-8-yl)sulfonylamino]ethyl]carbamate (CID 14820602) is benzyl N-[2-[(5-chloroisoquinolin-8-yl)sulfonylamino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(5-chloroisoquinolin-8-yl)sulfonylamino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[(5-chloroisoquinolin-8-yl)sulfonylamino]ethyl]carbamate is O=C(NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[(5-chloroisoquinolin-8-yl)sulfonylamino]ethyl]carbamate?
The InChIKey is JZAXUPHDDJICKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4S/c20-17-6-7-18(16-12-21-9-8-15(16)17)28(25,26)23-11-10-22-19(24)27-13-14-4-2-1-3-5-14/h1-9,12,23H,10-11,13H2,(H,22,24).
What are the key properties of benzyl N-[2-[(5-chloroisoquinolin-8-yl)sulfonylamino]ethyl]carbamate?
benzyl N-[2-[(5-chloroisoquinolin-8-yl)sulfonylamino]ethyl]carbamate has a molecular weight of 419.89 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(5-chloroisoquinolin-8-yl)sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 14820602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).