N-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H17ClF2N2O3S — CID 4986559

IUPACN-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H17ClF2N2O3S/c23-19-12-17(7-10-20(19)25)26-22(28)21-11-14-3-1-2-4-15(14)13-27(21)31(29,30)18-8-5-16(24)6-9-18/h1-10,12,21H,11,13H2,(H,26,28)
InChIKeyQQIGIOLEKCAZRU-UHFFFAOYSA-N
MW462.91 g/mol
LogP4.37
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 4986559) has the molecular formula C22H17ClF2N2O3S and a molecular weight of 462.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID4986559
Molecular FormulaC22H17ClF2N2O3S
Molecular Weight462.91 g/mol
Exact Mass462.06
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H17ClF2N2O3S/c23-19-12-17(7-10-20(19)25)26-22(28)21-11-14-3-1-2-4-15(14)13-27(21)31(29,30)18-8-5-16(24)6-9-18/h1-10,12,21H,11,13H2,(H,26,28)
InChIKeyQQIGIOLEKCAZRU-UHFFFAOYSA-N
XLogP4.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 4986559) is N-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is QQIGIOLEKCAZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N2O3S/c23-19-12-17(7-10-20(19)25)26-22(28)21-11-14-3-1-2-4-15(14)13-27(21)31(29,30)18-8-5-16(24)6-9-18/h1-10,12,21H,11,13H2,(H,26,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 462.91 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 4986559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).