N-[4-[(isoquinolin-1-ylmethylamino)methyl]cyclohexyl]propane-2-sulfonamide

C20H29N3O2S — CID 70939009

IUPACN-[4-[(isoquinolin-1-ylmethylamino)methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCC(CNCc2nccc3ccccc23)CC1
InChIInChI=1S/C20H29N3O2S/c1-15(2)26(24,25)23-18-9-7-16(8-10-18)13-21-14-20-19-6-4-3-5-17(19)11-12-22-20/h3-6,11-12,15-16,18,21,23H,7-10,13-14H2,1-2H3
InChIKeyYYZLKRAVFMOXKZ-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.21
Rot. Bonds7

About N-[4-[(isoquinolin-1-ylmethylamino)methyl]cyclohexyl]propane-2-sulfonamide

N-[4-[(isoquinolin-1-ylmethylamino)methyl]cyclohexyl]propane-2-sulfonamide (PubChem CID 70939009) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is N-[4-[(isoquinolin-1-ylmethylamino)methyl]cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[(isoquinolin-1-ylmethylamino)methyl]cyclohexyl]propane-2-sulfonamide
PubChem CID70939009
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC NameN-[4-[(isoquinolin-1-ylmethylamino)methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCC(CNCc2nccc3ccccc23)CC1
InChIInChI=1S/C20H29N3O2S/c1-15(2)26(24,25)23-18-9-7-16(8-10-18)13-21-14-20-19-6-4-3-5-17(19)11-12-22-20/h3-6,11-12,15-16,18,21,23H,7-10,13-14H2,1-2H3
InChIKeyYYZLKRAVFMOXKZ-UHFFFAOYSA-N
XLogP3.21
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(isoquinolin-1-ylmethylamino)methyl]cyclohexyl]propane-2-sulfonamide?
The IUPAC name of N-[4-[(isoquinolin-1-ylmethylamino)methyl]cyclohexyl]propane-2-sulfonamide (CID 70939009) is N-[4-[(isoquinolin-1-ylmethylamino)methyl]cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for N-[4-[(isoquinolin-1-ylmethylamino)methyl]cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for N-[4-[(isoquinolin-1-ylmethylamino)methyl]cyclohexyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NC1CCC(CNCc2nccc3ccccc23)CC1.
What is the InChIKey of N-[4-[(isoquinolin-1-ylmethylamino)methyl]cyclohexyl]propane-2-sulfonamide?
The InChIKey is YYZLKRAVFMOXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-15(2)26(24,25)23-18-9-7-16(8-10-18)13-21-14-20-19-6-4-3-5-17(19)11-12-22-20/h3-6,11-12,15-16,18,21,23H,7-10,13-14H2,1-2H3.
What are the key properties of N-[4-[(isoquinolin-1-ylmethylamino)methyl]cyclohexyl]propane-2-sulfonamide?
N-[4-[(isoquinolin-1-ylmethylamino)methyl]cyclohexyl]propane-2-sulfonamide has a molecular weight of 375.54 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(isoquinolin-1-ylmethylamino)methyl]cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 70939009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).