5-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C12H14N4O2S2 — CID 123625101

IUPAC5-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCc1cccc2c1CCN(S(=O)(=O)Nc1ncns1)C2
InChIInChI=1S/C12H14N4O2S2/c1-9-3-2-4-10-7-16(6-5-11(9)10)20(17,18)15-12-13-8-14-19-12/h2-4,8H,5-7H2,1H3,(H,13,14,15)
InChIKeyBXZSYQAYICSMRW-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.56
Rot. Bonds3

About 5-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

5-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 123625101) has the molecular formula C12H14N4O2S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 5-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name5-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID123625101
Molecular FormulaC12H14N4O2S2
Molecular Weight310.40 g/mol
Exact Mass310.06
IUPAC Name5-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCc1cccc2c1CCN(S(=O)(=O)Nc1ncns1)C2
InChIInChI=1S/C12H14N4O2S2/c1-9-3-2-4-10-7-16(6-5-11(9)10)20(17,18)15-12-13-8-14-19-12/h2-4,8H,5-7H2,1H3,(H,13,14,15)
InChIKeyBXZSYQAYICSMRW-UHFFFAOYSA-N
XLogP1.56
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 5-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 123625101) is 5-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for 5-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 5-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is Cc1cccc2c1CCN(S(=O)(=O)Nc1ncns1)C2.
What is the InChIKey of 5-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is BXZSYQAYICSMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S2/c1-9-3-2-4-10-7-16(6-5-11(9)10)20(17,18)15-12-13-8-14-19-12/h2-4,8H,5-7H2,1H3,(H,13,14,15).
What are the key properties of 5-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
5-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 310.40 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 123625101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).