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

C21H19ClN4O3S2 — CID 2388570

IUPAC4-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESO=C(Nc1nnc(C2CC2)s1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C21H19ClN4O3S2/c22-17-8-7-15(19(27)23-21-25-24-20(30-21)14-5-6-14)11-18(17)31(28,29)26-10-9-13-3-1-2-4-16(13)12-26/h1-4,7-8,11,14H,5-6,9-10,12H2,(H,23,25,27)
InChIKeyLOMJSMGRQINDRH-UHFFFAOYSA-N
MW475.00 g/mol
LogP4.07
Rot. Bonds5

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

4-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (PubChem CID 2388570) has the molecular formula C21H19ClN4O3S2 and a molecular weight of 475.00 g/mol. Its IUPAC name is 4-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
PubChem CID2388570
Molecular FormulaC21H19ClN4O3S2
Molecular Weight475.00 g/mol
Exact Mass474.06
IUPAC Name4-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESO=C(Nc1nnc(C2CC2)s1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C21H19ClN4O3S2/c22-17-8-7-15(19(27)23-21-25-24-20(30-21)14-5-6-14)11-18(17)31(28,29)26-10-9-13-3-1-2-4-16(13)12-26/h1-4,7-8,11,14H,5-6,9-10,12H2,(H,23,25,27)
InChIKeyLOMJSMGRQINDRH-UHFFFAOYSA-N
XLogP4.07
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.00
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The IUPAC name of 4-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (CID 2388570) is 4-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.
What is the SMILES notation for 4-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The canonical SMILES for 4-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is O=C(Nc1nnc(C2CC2)s1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 4-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The InChIKey is LOMJSMGRQINDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3S2/c22-17-8-7-15(19(27)23-21-25-24-20(30-21)14-5-6-14)11-18(17)31(28,29)26-10-9-13-3-1-2-4-16(13)12-26/h1-4,7-8,11,14H,5-6,9-10,12H2,(H,23,25,27).
What are the key properties of 4-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
4-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide has a molecular weight of 475.00 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is sourced from PubChem (CID 2388570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).