N-[[2-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide

C24H26BrF3N2O4S — CID 5030548

IUPACN-[[2-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide
SMILESO=C(NCC1c2ccccc2CCN1S(=O)(=O)c1ccc(Br)cc1OC(F)(F)F)C1CCCCC1
InChIInChI=1S/C24H26BrF3N2O4S/c25-18-10-11-22(21(14-18)34-24(26,27)28)35(32,33)30-13-12-16-6-4-5-9-19(16)20(30)15-29-23(31)17-7-2-1-3-8-17/h4-6,9-11,14,17,20H,1-3,7-8,12-13,15H2,(H,29,31)
InChIKeyMVLDWIHLVLNVSO-UHFFFAOYSA-N
MW575.45 g/mol
LogP5.33
Rot. Bonds6

About N-[[2-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide

N-[[2-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide (PubChem CID 5030548) has the molecular formula C24H26BrF3N2O4S and a molecular weight of 575.45 g/mol. Its IUPAC name is N-[[2-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[2-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide
PubChem CID5030548
Molecular FormulaC24H26BrF3N2O4S
Molecular Weight575.45 g/mol
Exact Mass574.07
IUPAC NameN-[[2-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide
SMILESO=C(NCC1c2ccccc2CCN1S(=O)(=O)c1ccc(Br)cc1OC(F)(F)F)C1CCCCC1
InChIInChI=1S/C24H26BrF3N2O4S/c25-18-10-11-22(21(14-18)34-24(26,27)28)35(32,33)30-13-12-16-6-4-5-9-19(16)20(30)15-29-23(31)17-7-2-1-3-8-17/h4-6,9-11,14,17,20H,1-3,7-8,12-13,15H2,(H,29,31)
InChIKeyMVLDWIHLVLNVSO-UHFFFAOYSA-N
XLogP5.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.45
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[[2-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide (CID 5030548) is N-[[2-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[2-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[2-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide is O=C(NCC1c2ccccc2CCN1S(=O)(=O)c1ccc(Br)cc1OC(F)(F)F)C1CCCCC1.
What is the InChIKey of N-[[2-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide?
The InChIKey is MVLDWIHLVLNVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrF3N2O4S/c25-18-10-11-22(21(14-18)34-24(26,27)28)35(32,33)30-13-12-16-6-4-5-9-19(16)20(30)15-29-23(31)17-7-2-1-3-8-17/h4-6,9-11,14,17,20H,1-3,7-8,12-13,15H2,(H,29,31).
What are the key properties of N-[[2-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide?
N-[[2-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide has a molecular weight of 575.45 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 5030548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).