7-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-sulfonamide

C16H18N4O2S2 — CID 67984214

IUPAC7-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-sulfonamide
SMILESCC1=CC=C(S(=O)(=O)Nc2cccc3c2CCNC3)C2=CNSN12
InChIInChI=1S/C16H18N4O2S2/c1-11-5-6-16(15-10-18-23-20(11)15)24(21,22)19-14-4-2-3-12-9-17-8-7-13(12)14/h2-6,10,17-19H,7-9H2,1H3
InChIKeyBBCRKRGMHXDQMI-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.19
Rot. Bonds3

About 7-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-sulfonamide

7-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-sulfonamide (PubChem CID 67984214) has the molecular formula C16H18N4O2S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 7-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-sulfonamide.

Molecular Properties

Compound Name7-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-sulfonamide
PubChem CID67984214
Molecular FormulaC16H18N4O2S2
Molecular Weight362.48 g/mol
Exact Mass362.09
IUPAC Name7-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-sulfonamide
SMILESCC1=CC=C(S(=O)(=O)Nc2cccc3c2CCNC3)C2=CNSN12
InChIInChI=1S/C16H18N4O2S2/c1-11-5-6-16(15-10-18-23-20(11)15)24(21,22)19-14-4-2-3-12-9-17-8-7-13(12)14/h2-6,10,17-19H,7-9H2,1H3
InChIKeyBBCRKRGMHXDQMI-UHFFFAOYSA-N
XLogP2.19
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-sulfonamide
CID 67984398
5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-sulfonamide;hydrochloride
CID 67984397
3-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzenesulfonamide
CID 43808517
N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzenesulfonamide;hydrochloride
CID 21271748
1-methylsulfonyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanesulfonamide
CID 82842529
4-methyl-2-oxo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-3H-1,3-thiazole-5-sulfonamide
CID 80547490
5-(sulfamoylamino)-1,2,3,4-tetrahydroisoquinoline
CID 114959084
3-chloro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzenesulfonamide
CID 80547847
4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)naphthalene-1-sulfonamide;hydrochloride
CID 67985273
5-ethyl-2-methoxy-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzenesulfonamide;hydrochloride
CID 69076668
1-cyclohexyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanesulfonamide
CID 61454005
N-methyl-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide;hydrochloride
CID 110209411

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-sulfonamide?
The IUPAC name of 7-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-sulfonamide (CID 67984214) is 7-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-sulfonamide.
What is the SMILES notation for 7-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-sulfonamide?
The canonical SMILES for 7-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-sulfonamide is CC1=CC=C(S(=O)(=O)Nc2cccc3c2CCNC3)C2=CNSN12.
What is the InChIKey of 7-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-sulfonamide?
The InChIKey is BBCRKRGMHXDQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S2/c1-11-5-6-16(15-10-18-23-20(11)15)24(21,22)19-14-4-2-3-12-9-17-8-7-13(12)14/h2-6,10,17-19H,7-9H2,1H3.
What are the key properties of 7-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-sulfonamide?
7-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-sulfonamide has a molecular weight of 362.48 g/mol, XLogP of 2.19, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-sulfonamide is sourced from PubChem (CID 67984214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).