N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide

C17H26N4O3S — CID 122556978

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide
SMILESNS(=O)(=O)CC1CCN(C(=O)NCCN2CCc3ccccc3C2)C1
InChIInChI=1S/C17H26N4O3S/c18-25(23,24)13-14-5-9-21(11-14)17(22)19-7-10-20-8-6-15-3-1-2-4-16(15)12-20/h1-4,14H,5-13H2,(H,19,22)(H2,18,23,24)
InChIKeyRWIGIFGTHYUGAM-UHFFFAOYSA-N
MW366.49 g/mol
LogP0.36
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide (PubChem CID 122556978) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide
PubChem CID122556978
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide
SMILESNS(=O)(=O)CC1CCN(C(=O)NCCN2CCc3ccccc3C2)C1
InChIInChI=1S/C17H26N4O3S/c18-25(23,24)13-14-5-9-21(11-14)17(22)19-7-10-20-8-6-15-3-1-2-4-16(15)12-20/h1-4,14H,5-13H2,(H,19,22)(H2,18,23,24)
InChIKeyRWIGIFGTHYUGAM-UHFFFAOYSA-N
XLogP0.36
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide (CID 122556978) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide is NS(=O)(=O)CC1CCN(C(=O)NCCN2CCc3ccccc3C2)C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is RWIGIFGTHYUGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S/c18-25(23,24)13-14-5-9-21(11-14)17(22)19-7-10-20-8-6-15-3-1-2-4-16(15)12-20/h1-4,14H,5-13H2,(H,19,22)(H2,18,23,24).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 366.49 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 122556978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).