4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide

C20H19ClN4O3S2 — CID 2080537

IUPAC4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)s1
InChIInChI=1S/C20H19ClN4O3S2/c1-2-18-23-24-20(29-18)22-19(26)14-7-8-16(21)17(11-14)30(27,28)25-10-9-13-5-3-4-6-15(13)12-25/h3-8,11H,2,9-10,12H2,1H3,(H,22,24,26)
InChIKeyBSUVNUWLSRAKTK-UHFFFAOYSA-N
MW462.98 g/mol
LogP3.75
Rot. Bonds5

About 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide

4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 2080537) has the molecular formula C20H19ClN4O3S2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID2080537
Molecular FormulaC20H19ClN4O3S2
Molecular Weight462.98 g/mol
Exact Mass462.06
IUPAC Name4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)s1
InChIInChI=1S/C20H19ClN4O3S2/c1-2-18-23-24-20(29-18)22-19(26)14-7-8-16(21)17(11-14)30(27,28)25-10-9-13-5-3-4-6-15(13)12-25/h3-8,11H,2,9-10,12H2,1H3,(H,22,24,26)
InChIKeyBSUVNUWLSRAKTK-UHFFFAOYSA-N
XLogP3.75
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Chloro-5-diethylsulfamoyl-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 1117935
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-(1-piperidinylsulfonyl)benzamide
CID 2995070
2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4663171
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 24820017
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 2091144
4-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 1077898
2-chloro-5-(diethylsulfamoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1117934
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1-piperidinylsulfonyl)benzamide
CID 1248782
2,4-dichloro-5-(4-morpholinylsulfonyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1322381
Cambridge id 7110726
CID 1332728
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 2334704
4-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 2388570

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide (CID 2080537) is 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide is CCc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)s1.
What is the InChIKey of 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is BSUVNUWLSRAKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S2/c1-2-18-23-24-20(29-18)22-19(26)14-7-8-16(21)17(11-14)30(27,28)25-10-9-13-5-3-4-6-15(13)12-25/h3-8,11H,2,9-10,12H2,1H3,(H,22,24,26).
What are the key properties of 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?
4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 462.98 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 2080537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).