N-[[(2S,4R)-4-[(4-methylisoquinolin-5-yl)sulfonylamino]pyrrolidin-2-yl]methyl]acetamide

C17H22N4O3S — CID 53245473

IUPACN-[[(2S,4R)-4-[(4-methylisoquinolin-5-yl)sulfonylamino]pyrrolidin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1C[C@@H](NS(=O)(=O)c2cccc3cncc(C)c23)CN1
InChIInChI=1S/C17H22N4O3S/c1-11-7-18-8-13-4-3-5-16(17(11)13)25(23,24)21-15-6-14(20-10-15)9-19-12(2)22/h3-5,7-8,14-15,20-21H,6,9-10H2,1-2H3,(H,19,22)/t14-,15+/m0/s1
InChIKeyKAAADIFKRHNJHA-LSDHHAIUSA-N
MW362.46 g/mol
LogP0.69
Rot. Bonds5

About N-[[(2S,4R)-4-[(4-methylisoquinolin-5-yl)sulfonylamino]pyrrolidin-2-yl]methyl]acetamide

N-[[(2S,4R)-4-[(4-methylisoquinolin-5-yl)sulfonylamino]pyrrolidin-2-yl]methyl]acetamide (PubChem CID 53245473) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[[(2S,4R)-4-[(4-methylisoquinolin-5-yl)sulfonylamino]pyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2S,4R)-4-[(4-methylisoquinolin-5-yl)sulfonylamino]pyrrolidin-2-yl]methyl]acetamide
PubChem CID53245473
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC NameN-[[(2S,4R)-4-[(4-methylisoquinolin-5-yl)sulfonylamino]pyrrolidin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1C[C@@H](NS(=O)(=O)c2cccc3cncc(C)c23)CN1
InChIInChI=1S/C17H22N4O3S/c1-11-7-18-8-13-4-3-5-16(17(11)13)25(23,24)21-15-6-14(20-10-15)9-19-12(2)22/h3-5,7-8,14-15,20-21H,6,9-10H2,1-2H3,(H,19,22)/t14-,15+/m0/s1
InChIKeyKAAADIFKRHNJHA-LSDHHAIUSA-N
XLogP0.69
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4R)-4-[(4-methylisoquinolin-5-yl)sulfonylamino]pyrrolidin-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2S,4R)-4-[(4-methylisoquinolin-5-yl)sulfonylamino]pyrrolidin-2-yl]methyl]acetamide (CID 53245473) is N-[[(2S,4R)-4-[(4-methylisoquinolin-5-yl)sulfonylamino]pyrrolidin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2S,4R)-4-[(4-methylisoquinolin-5-yl)sulfonylamino]pyrrolidin-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2S,4R)-4-[(4-methylisoquinolin-5-yl)sulfonylamino]pyrrolidin-2-yl]methyl]acetamide is CC(=O)NC[C@@H]1C[C@@H](NS(=O)(=O)c2cccc3cncc(C)c23)CN1.
What is the InChIKey of N-[[(2S,4R)-4-[(4-methylisoquinolin-5-yl)sulfonylamino]pyrrolidin-2-yl]methyl]acetamide?
The InChIKey is KAAADIFKRHNJHA-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-11-7-18-8-13-4-3-5-16(17(11)13)25(23,24)21-15-6-14(20-10-15)9-19-12(2)22/h3-5,7-8,14-15,20-21H,6,9-10H2,1-2H3,(H,19,22)/t14-,15+/m0/s1.
What are the key properties of N-[[(2S,4R)-4-[(4-methylisoquinolin-5-yl)sulfonylamino]pyrrolidin-2-yl]methyl]acetamide?
N-[[(2S,4R)-4-[(4-methylisoquinolin-5-yl)sulfonylamino]pyrrolidin-2-yl]methyl]acetamide has a molecular weight of 362.46 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4R)-4-[(4-methylisoquinolin-5-yl)sulfonylamino]pyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 53245473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).