N-[5-(isoquinolin-1-ylmethylamino)pentyl]-2-methylpropane-2-sulfonamide

C19H29N3O2S — CID 70938753

IUPACN-[5-(isoquinolin-1-ylmethylamino)pentyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCCCCCNCc1nccc2ccccc12
InChIInChI=1S/C19H29N3O2S/c1-19(2,3)25(23,24)22-13-8-4-7-12-20-15-18-17-10-6-5-9-16(17)11-14-21-18/h5-6,9-11,14,20,22H,4,7-8,12-13,15H2,1-3H3
InChIKeyISPDHCGBLKORDH-UHFFFAOYSA-N
MW363.53 g/mol
LogP3.21
Rot. Bonds9

About N-[5-(isoquinolin-1-ylmethylamino)pentyl]-2-methylpropane-2-sulfonamide

N-[5-(isoquinolin-1-ylmethylamino)pentyl]-2-methylpropane-2-sulfonamide (PubChem CID 70938753) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is N-[5-(isoquinolin-1-ylmethylamino)pentyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[5-(isoquinolin-1-ylmethylamino)pentyl]-2-methylpropane-2-sulfonamide
PubChem CID70938753
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC NameN-[5-(isoquinolin-1-ylmethylamino)pentyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCCCCCNCc1nccc2ccccc12
InChIInChI=1S/C19H29N3O2S/c1-19(2,3)25(23,24)22-13-8-4-7-12-20-15-18-17-10-6-5-9-16(17)11-14-21-18/h5-6,9-11,14,20,22H,4,7-8,12-13,15H2,1-3H3
InChIKeyISPDHCGBLKORDH-UHFFFAOYSA-N
XLogP3.21
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[5-[[4-(trifluoromethyl)phenyl]methylamino]pentyl]propane-2-sulfonamide
CID 70939243
N-(5-anilinopentyl)-2-methylpropane-2-sulfonamide
CID 70939729
N-[3-[4-(isoquinolin-1-ylmethyl)phenyl]propyl]ethanesulfonamide
CID 91234571
2-methyl-N-[5-[(3,4,5-trimethoxyphenyl)methylamino]pentyl]propane-2-sulfonamide
CID 70938746
N-(isoquinolin-1-ylmethyl)acetamide
CID 20717922
N-[4-[(isoquinolin-1-ylmethylamino)methyl]cyclohexyl]propane-2-sulfonamide
CID 70939009
4-butan-2-yl-N-(isoquinolin-1-ylmethyl)benzenesulfonamide
CID 17428017
N,N'-bis[(9-methylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine;hydrochloride
CID 134130012
N-[3-[(3-methyl-2-pyridinyl)methylamino]propyl]methanesulfonamide
CID 106336628
5-bromo-2-ethoxy-N-(isoquinolin-1-ylmethyl)benzenesulfonamide
CID 17440973
N-[5-(quinolin-2-ylmethylamino)pentyl]propane-2-sulfonamide
CID 70839107
3-isoquinolin-1-yl-2,2-dimethylpropanoic acid
CID 116995233

Frequently Asked Questions

What is the IUPAC name of N-[5-(isoquinolin-1-ylmethylamino)pentyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[5-(isoquinolin-1-ylmethylamino)pentyl]-2-methylpropane-2-sulfonamide (CID 70938753) is N-[5-(isoquinolin-1-ylmethylamino)pentyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[5-(isoquinolin-1-ylmethylamino)pentyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[5-(isoquinolin-1-ylmethylamino)pentyl]-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)NCCCCCNCc1nccc2ccccc12.
What is the InChIKey of N-[5-(isoquinolin-1-ylmethylamino)pentyl]-2-methylpropane-2-sulfonamide?
The InChIKey is ISPDHCGBLKORDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-19(2,3)25(23,24)22-13-8-4-7-12-20-15-18-17-10-6-5-9-16(17)11-14-21-18/h5-6,9-11,14,20,22H,4,7-8,12-13,15H2,1-3H3.
What are the key properties of N-[5-(isoquinolin-1-ylmethylamino)pentyl]-2-methylpropane-2-sulfonamide?
N-[5-(isoquinolin-1-ylmethylamino)pentyl]-2-methylpropane-2-sulfonamide has a molecular weight of 363.53 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(isoquinolin-1-ylmethylamino)pentyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 70938753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).