N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H20BrFN2O3S — CID 3391325

IUPACN-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NCc1ccc(Br)cc1)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H20BrFN2O3S/c24-19-7-5-16(6-8-19)14-26-23(28)22-13-17-3-1-2-4-18(17)15-27(22)31(29,30)21-11-9-20(25)10-12-21/h1-12,22H,13-15H2,(H,26,28)
InChIKeyKOZQJSNNRROCTM-UHFFFAOYSA-N
MW503.39 g/mol
LogP4.02
Rot. Bonds5

About N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 3391325) has the molecular formula C23H20BrFN2O3S and a molecular weight of 503.39 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID3391325
Molecular FormulaC23H20BrFN2O3S
Molecular Weight503.39 g/mol
Exact Mass502.04
IUPAC NameN-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NCc1ccc(Br)cc1)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H20BrFN2O3S/c24-19-7-5-16(6-8-19)14-26-23(28)22-13-17-3-1-2-4-18(17)15-27(22)31(29,30)21-11-9-20(25)10-12-21/h1-12,22H,13-15H2,(H,26,28)
InChIKeyKOZQJSNNRROCTM-UHFFFAOYSA-N
XLogP4.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 3391325) is N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NCc1ccc(Br)cc1)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is KOZQJSNNRROCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrFN2O3S/c24-19-7-5-16(6-8-19)14-26-23(28)22-13-17-3-1-2-4-18(17)15-27(22)31(29,30)21-11-9-20(25)10-12-21/h1-12,22H,13-15H2,(H,26,28).
What are the key properties of N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 503.39 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 3391325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).