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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Related Compounds

(3S)-N-[2-(2-methylindol-1-yl)ethyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide
CID 126437362
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 87005803
[1-(2,3-dihydro-1H-indene-2-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 119071782
[(3R)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide
CID 124847487
(3R)-N-[(4-fluorophenyl)methyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide
CID 126425242
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclopentane-1-carboxamide
CID 119850090
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
(3S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide
CID 126436509
methyl 1-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254657
2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 50768066
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108888580

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).