4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one

C33H41FN2O3S — CID 147616613

IUPAC4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCc3cc(C(=O)CCCN(Cc4ccc(F)cc4)C(C)(C)C)ccc3C2)c(C)c1
InChIInChI=1S/C33H41FN2O3S/c1-23-18-24(2)32(25(3)19-23)40(38,39)36-17-15-27-20-28(11-12-29(27)22-36)31(37)8-7-16-35(33(4,5)6)21-26-9-13-30(34)14-10-26/h9-14,18-20H,7-8,15-17,21-22H2,1-6H3
InChIKeyGDAZHANLKWCUOU-UHFFFAOYSA-N
MW564.77 g/mol
LogP6.76
Rot. Bonds9

About 4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one

4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one (PubChem CID 147616613) has the molecular formula C33H41FN2O3S and a molecular weight of 564.77 g/mol. Its IUPAC name is 4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one.

Molecular Properties

Compound Name4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one
PubChem CID147616613
Molecular FormulaC33H41FN2O3S
Molecular Weight564.77 g/mol
Exact Mass564.28
IUPAC Name4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCc3cc(C(=O)CCCN(Cc4ccc(F)cc4)C(C)(C)C)ccc3C2)c(C)c1
InChIInChI=1S/C33H41FN2O3S/c1-23-18-24(2)32(25(3)19-23)40(38,39)36-17-15-27-20-28(11-12-29(27)22-36)31(37)8-7-16-35(33(4,5)6)21-26-9-13-30(34)14-10-26/h9-14,18-20H,7-8,15-17,21-22H2,1-6H3
InChIKeyGDAZHANLKWCUOU-UHFFFAOYSA-N
XLogP6.76
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one?
The IUPAC name of 4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one (CID 147616613) is 4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one.
What is the SMILES notation for 4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one?
The canonical SMILES for 4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one is Cc1cc(C)c(S(=O)(=O)N2CCc3cc(C(=O)CCCN(Cc4ccc(F)cc4)C(C)(C)C)ccc3C2)c(C)c1.
What is the InChIKey of 4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one?
The InChIKey is GDAZHANLKWCUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN2O3S/c1-23-18-24(2)32(25(3)19-23)40(38,39)36-17-15-27-20-28(11-12-29(27)22-36)31(37)8-7-16-35(33(4,5)6)21-26-9-13-30(34)14-10-26/h9-14,18-20H,7-8,15-17,21-22H2,1-6H3.
What are the key properties of 4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one?
4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one has a molecular weight of 564.77 g/mol, XLogP of 6.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one is sourced from PubChem (CID 147616613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).