2-(2-chlorobenzoyl)-N-(2,5-dibromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H17Br2ClN2O4S — CID 166353180

IUPAC2-(2-chlorobenzoyl)-N-(2,5-dibromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NS(=O)(=O)c1cc(Br)ccc1Br)C1Cc2ccccc2CN1C(=O)c1ccccc1Cl
InChIInChI=1S/C23H17Br2ClN2O4S/c24-16-9-10-18(25)21(12-16)33(31,32)27-22(29)20-11-14-5-1-2-6-15(14)13-28(20)23(30)17-7-3-4-8-19(17)26/h1-10,12,20H,11,13H2,(H,27,29)
InChIKeyKLIQORWUVROHBS-UHFFFAOYSA-N
MW612.73 g/mol
LogP4.94
Rot. Bonds4

About 2-(2-chlorobenzoyl)-N-(2,5-dibromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(2-chlorobenzoyl)-N-(2,5-dibromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 166353180) has the molecular formula C23H17Br2ClN2O4S and a molecular weight of 612.73 g/mol. Its IUPAC name is 2-(2-chlorobenzoyl)-N-(2,5-dibromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(2-chlorobenzoyl)-N-(2,5-dibromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID166353180
Molecular FormulaC23H17Br2ClN2O4S
Molecular Weight612.73 g/mol
Exact Mass609.90
IUPAC Name2-(2-chlorobenzoyl)-N-(2,5-dibromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NS(=O)(=O)c1cc(Br)ccc1Br)C1Cc2ccccc2CN1C(=O)c1ccccc1Cl
InChIInChI=1S/C23H17Br2ClN2O4S/c24-16-9-10-18(25)21(12-16)33(31,32)27-22(29)20-11-14-5-1-2-6-15(14)13-28(20)23(30)17-7-3-4-8-19(17)26/h1-10,12,20H,11,13H2,(H,27,29)
InChIKeyKLIQORWUVROHBS-UHFFFAOYSA-N
XLogP4.94
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.73
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2393598
2-(2-chlorobenzoyl)-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112760686
2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112762661
2-(2-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112790992
2-(2-chlorobenzoyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112794635
(3S)-2-(2-chlorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2484122
[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
CID 78776864
(4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 112792124
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 166429619
methyl 2-(2-chloro-4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 75402512
(3R)-2-(3-chloropyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124608307
(3S)-2-(3-chloropyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124608308

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorobenzoyl)-N-(2,5-dibromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(2-chlorobenzoyl)-N-(2,5-dibromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 166353180) is 2-(2-chlorobenzoyl)-N-(2,5-dibromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(2-chlorobenzoyl)-N-(2,5-dibromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(2-chlorobenzoyl)-N-(2,5-dibromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NS(=O)(=O)c1cc(Br)ccc1Br)C1Cc2ccccc2CN1C(=O)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorobenzoyl)-N-(2,5-dibromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is KLIQORWUVROHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Br2ClN2O4S/c24-16-9-10-18(25)21(12-16)33(31,32)27-22(29)20-11-14-5-1-2-6-15(14)13-28(20)23(30)17-7-3-4-8-19(17)26/h1-10,12,20H,11,13H2,(H,27,29).
What are the key properties of 2-(2-chlorobenzoyl)-N-(2,5-dibromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-(2-chlorobenzoyl)-N-(2,5-dibromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 612.73 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorobenzoyl)-N-(2,5-dibromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 166353180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).