N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C14H17N3O2S2 — CID 71881242

IUPACN-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S(=O)(NCCc1nccs1)N1CCc2ccccc2C1
InChIInChI=1S/C14H17N3O2S2/c18-21(19,16-7-5-14-15-8-10-20-14)17-9-6-12-3-1-2-4-13(12)11-17/h1-4,8,10,16H,5-7,9,11H2
InChIKeyUQVPNGKWPCBQIQ-UHFFFAOYSA-N
MW323.44 g/mol
LogP1.58
Rot. Bonds5

About N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 71881242) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID71881242
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC NameN-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S(=O)(NCCc1nccs1)N1CCc2ccccc2C1
InChIInChI=1S/C14H17N3O2S2/c18-21(19,16-7-5-14-15-8-10-20-14)17-9-6-12-3-1-2-4-13(12)11-17/h1-4,8,10,16H,5-7,9,11H2
InChIKeyUQVPNGKWPCBQIQ-UHFFFAOYSA-N
XLogP1.58
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 71881242) is N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is O=S(=O)(NCCc1nccs1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is UQVPNGKWPCBQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c18-21(19,16-7-5-14-15-8-10-20-14)17-9-6-12-3-1-2-4-13(12)11-17/h1-4,8,10,16H,5-7,9,11H2.
What are the key properties of N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 323.44 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 71881242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).