N-[1-(hydroxymethyl)cyclopropyl]isoquinoline-5-sulfonamide

C13H14N2O3S — CID 115902811

IUPACN-[1-(hydroxymethyl)cyclopropyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NC1(CO)CC1)c1cccc2cnccc12
InChIInChI=1S/C13H14N2O3S/c16-9-13(5-6-13)15-19(17,18)12-3-1-2-10-8-14-7-4-11(10)12/h1-4,7-8,15-16H,5-6,9H2
InChIKeyXUBHRMVCACLAPX-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.04
Rot. Bonds4

About N-[1-(hydroxymethyl)cyclopropyl]isoquinoline-5-sulfonamide

N-[1-(hydroxymethyl)cyclopropyl]isoquinoline-5-sulfonamide (PubChem CID 115902811) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is N-[1-(hydroxymethyl)cyclopropyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[1-(hydroxymethyl)cyclopropyl]isoquinoline-5-sulfonamide
PubChem CID115902811
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC NameN-[1-(hydroxymethyl)cyclopropyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NC1(CO)CC1)c1cccc2cnccc12
InChIInChI=1S/C13H14N2O3S/c16-9-13(5-6-13)15-19(17,18)12-3-1-2-10-8-14-7-4-11(10)12/h1-4,7-8,15-16H,5-6,9H2
InChIKeyXUBHRMVCACLAPX-UHFFFAOYSA-N
XLogP1.04
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylpiperidin-4-yl)isoquinoline-5-sulfonamide
CID 114696825
(2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid
CID 54991574
N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
CID 115363092
2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid
CID 61263233
isoquinoline-5-sulfonamide;trihydrochloride
CID 140968257
N-(2-aminocyclopropyl)isoquinoline-5-sulfonamide
CID 43597051
N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide
CID 115902909
N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791
(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid
CID 79009316
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
(2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid
CID 104935427
1-(naphthalen-1-ylsulfonylamino)cyclobutane-1-carboxylic acid
CID 114795458

Frequently Asked Questions

What is the IUPAC name of N-[1-(hydroxymethyl)cyclopropyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[1-(hydroxymethyl)cyclopropyl]isoquinoline-5-sulfonamide (CID 115902811) is N-[1-(hydroxymethyl)cyclopropyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[1-(hydroxymethyl)cyclopropyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[1-(hydroxymethyl)cyclopropyl]isoquinoline-5-sulfonamide is O=S(=O)(NC1(CO)CC1)c1cccc2cnccc12.
What is the InChIKey of N-[1-(hydroxymethyl)cyclopropyl]isoquinoline-5-sulfonamide?
The InChIKey is XUBHRMVCACLAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c16-9-13(5-6-13)15-19(17,18)12-3-1-2-10-8-14-7-4-11(10)12/h1-4,7-8,15-16H,5-6,9H2.
What are the key properties of N-[1-(hydroxymethyl)cyclopropyl]isoquinoline-5-sulfonamide?
N-[1-(hydroxymethyl)cyclopropyl]isoquinoline-5-sulfonamide has a molecular weight of 278.33 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hydroxymethyl)cyclopropyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 115902811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).