N-[2-[4-[4-(hydroxymethyl)phenyl]but-3-en-2-ylamino]ethyl]isoquinoline-5-sulfonamide

C22H25N3O3S — CID 67860246

IUPACN-[2-[4-[4-(hydroxymethyl)phenyl]but-3-en-2-ylamino]ethyl]isoquinoline-5-sulfonamide
SMILESCC(C=Cc1ccc(CO)cc1)NCCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C22H25N3O3S/c1-17(5-6-18-7-9-19(16-26)10-8-18)24-13-14-25-29(27,28)22-4-2-3-20-15-23-12-11-21(20)22/h2-12,15,17,24-26H,13-14,16H2,1H3
InChIKeySKGCPGQCOGELGU-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.70
Rot. Bonds9

About N-[2-[4-[4-(hydroxymethyl)phenyl]but-3-en-2-ylamino]ethyl]isoquinoline-5-sulfonamide

N-[2-[4-[4-(hydroxymethyl)phenyl]but-3-en-2-ylamino]ethyl]isoquinoline-5-sulfonamide (PubChem CID 67860246) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[2-[4-[4-(hydroxymethyl)phenyl]but-3-en-2-ylamino]ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-[4-(hydroxymethyl)phenyl]but-3-en-2-ylamino]ethyl]isoquinoline-5-sulfonamide
PubChem CID67860246
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[2-[4-[4-(hydroxymethyl)phenyl]but-3-en-2-ylamino]ethyl]isoquinoline-5-sulfonamide
SMILESCC(C=Cc1ccc(CO)cc1)NCCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C22H25N3O3S/c1-17(5-6-18-7-9-19(16-26)10-8-18)24-13-14-25-29(27,28)22-4-2-3-20-15-23-12-11-21(20)22/h2-12,15,17,24-26H,13-14,16H2,1H3
InChIKeySKGCPGQCOGELGU-UHFFFAOYSA-N
XLogP2.70
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(hydroxymethyl)phenyl]but-3-en-2-ylamino]ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[4-[4-(hydroxymethyl)phenyl]but-3-en-2-ylamino]ethyl]isoquinoline-5-sulfonamide (CID 67860246) is N-[2-[4-[4-(hydroxymethyl)phenyl]but-3-en-2-ylamino]ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[4-[4-(hydroxymethyl)phenyl]but-3-en-2-ylamino]ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[4-[4-(hydroxymethyl)phenyl]but-3-en-2-ylamino]ethyl]isoquinoline-5-sulfonamide is CC(C=Cc1ccc(CO)cc1)NCCNS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-[2-[4-[4-(hydroxymethyl)phenyl]but-3-en-2-ylamino]ethyl]isoquinoline-5-sulfonamide?
The InChIKey is SKGCPGQCOGELGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-17(5-6-18-7-9-19(16-26)10-8-18)24-13-14-25-29(27,28)22-4-2-3-20-15-23-12-11-21(20)22/h2-12,15,17,24-26H,13-14,16H2,1H3.
What are the key properties of N-[2-[4-[4-(hydroxymethyl)phenyl]but-3-en-2-ylamino]ethyl]isoquinoline-5-sulfonamide?
N-[2-[4-[4-(hydroxymethyl)phenyl]but-3-en-2-ylamino]ethyl]isoquinoline-5-sulfonamide has a molecular weight of 411.53 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(hydroxymethyl)phenyl]but-3-en-2-ylamino]ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 67860246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).