7,8-dimethoxy-5-[[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione

C27H26F3N3O6S — CID 91937770

IUPAC7,8-dimethoxy-5-[[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione
SMILESCOc1cc2c(CNC3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)cc3c(c2cc1OC)C(=O)NC3=O
InChIInChI=1S/C27H26F3N3O6S/c1-38-22-12-19-15(11-21-24(26(35)32-25(21)34)20(19)13-23(22)39-2)14-31-17-7-9-33(10-8-17)40(36,37)18-5-3-16(4-6-18)27(28,29)30/h3-6,11-13,17,31H,7-10,14H2,1-2H3,(H,32,34,35)
InChIKeyWWANNNBHYFIOSH-UHFFFAOYSA-N
MW577.58 g/mol
LogP3.70
Rot. Bonds7

About 7,8-dimethoxy-5-[[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione

7,8-dimethoxy-5-[[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione (PubChem CID 91937770) has the molecular formula C27H26F3N3O6S and a molecular weight of 577.58 g/mol. Its IUPAC name is 7,8-dimethoxy-5-[[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione.

Molecular Properties

Compound Name7,8-dimethoxy-5-[[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione
PubChem CID91937770
Molecular FormulaC27H26F3N3O6S
Molecular Weight577.58 g/mol
Exact Mass577.15
IUPAC Name7,8-dimethoxy-5-[[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione
SMILESCOc1cc2c(CNC3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)cc3c(c2cc1OC)C(=O)NC3=O
InChIInChI=1S/C27H26F3N3O6S/c1-38-22-12-19-15(11-21-24(26(35)32-25(21)34)20(19)13-23(22)39-2)14-31-17-7-9-33(10-8-17)40(36,37)18-5-3-16(4-6-18)27(28,29)30/h3-6,11-13,17,31H,7-10,14H2,1-2H3,(H,32,34,35)
InChIKeyWWANNNBHYFIOSH-UHFFFAOYSA-N
XLogP3.70
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.58
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

7,8-dimethoxy-5-[[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione
CID 91937766
N-methyl-1-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119978068
N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 134817377
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979838
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine
CID 119987431
N-(cyclopropylmethyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine
CID 119987410
N-[(2-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 27517460
N-(cyclopropylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
CID 119987428
1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24899022
1-(3,4-dimethylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 43008778
1-(4-chlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 25402530
2-acetamido-3-(3-methoxyphenyl)-N-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]propanamide
CID 3232431

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-5-[[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione?
The IUPAC name of 7,8-dimethoxy-5-[[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione (CID 91937770) is 7,8-dimethoxy-5-[[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione.
What is the SMILES notation for 7,8-dimethoxy-5-[[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione?
The canonical SMILES for 7,8-dimethoxy-5-[[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione is COc1cc2c(CNC3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)cc3c(c2cc1OC)C(=O)NC3=O.
What is the InChIKey of 7,8-dimethoxy-5-[[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione?
The InChIKey is WWANNNBHYFIOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O6S/c1-38-22-12-19-15(11-21-24(26(35)32-25(21)34)20(19)13-23(22)39-2)14-31-17-7-9-33(10-8-17)40(36,37)18-5-3-16(4-6-18)27(28,29)30/h3-6,11-13,17,31H,7-10,14H2,1-2H3,(H,32,34,35).
What are the key properties of 7,8-dimethoxy-5-[[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione?
7,8-dimethoxy-5-[[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione has a molecular weight of 577.58 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-5-[[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione is sourced from PubChem (CID 91937770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).