N-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-4-(propan-2-ylsulfonylamino)benzamide;N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide

C48H50F3N5O10S2 — CID 159483665

IUPACN-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-4-(propan-2-ylsulfonylamino)benzamide;N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide
SMILESCC(C)S(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1.CC1CC(Oc2ccc(NC(=O)c3ccc(NS(=O)(=O)C(C)C)cc3)cc2)CC(C)O1
InChIInChI=1S/C25H20F3N3O5S.C23H30N2O5S/c1-14(2)37(35,36)30-17-7-3-15(4-8-17)22(32)29-18-9-12-20-21(13-18)24(34)31(23(20)33)19-10-5-16(6-11-19)25(26,27)28;1-15(2)31(27,28)25-20-7-5-18(6-8-20)23(26)24-19-9-11-21(12-10-19)30-22-13-16(3)29-17(4)14-22/h3-14,30H,1-2H3,(H,29,32);5-12,15-17,22,25H,13-14H2,1-4H3,(H,24,26)
InChIKeyLXHVLBQKKHRXGW-UHFFFAOYSA-N
MW978.08 g/mol
LogP9.33
Rot. Bonds13

About N-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-4-(propan-2-ylsulfonylamino)benzamide;N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide

N-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-4-(propan-2-ylsulfonylamino)benzamide;N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide (PubChem CID 159483665) has the molecular formula C48H50F3N5O10S2 and a molecular weight of 978.08 g/mol. Its IUPAC name is N-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-4-(propan-2-ylsulfonylamino)benzamide;N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-4-(propan-2-ylsulfonylamino)benzamide;N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide
PubChem CID159483665
Molecular FormulaC48H50F3N5O10S2
Molecular Weight978.08 g/mol
Exact Mass977.30
IUPAC NameN-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-4-(propan-2-ylsulfonylamino)benzamide;N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide
SMILESCC(C)S(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1.CC1CC(Oc2ccc(NC(=O)c3ccc(NS(=O)(=O)C(C)C)cc3)cc2)CC(C)O1
InChIInChI=1S/C25H20F3N3O5S.C23H30N2O5S/c1-14(2)37(35,36)30-17-7-3-15(4-8-17)22(32)29-18-9-12-20-21(13-18)24(34)31(23(20)33)19-10-5-16(6-11-19)25(26,27)28;1-15(2)31(27,28)25-20-7-5-18(6-8-20)23(26)24-19-9-11-21(12-10-19)30-22-13-16(3)29-17(4)14-22/h3-14,30H,1-2H3,(H,29,32);5-12,15-17,22,25H,13-14H2,1-4H3,(H,24,26)
InChIKeyLXHVLBQKKHRXGW-UHFFFAOYSA-N
XLogP9.33
TPSA206.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.08
LogP ≤ 59.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-4-(propan-2-ylsulfonylamino)benzamide;N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide?
The IUPAC name of N-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-4-(propan-2-ylsulfonylamino)benzamide;N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide (CID 159483665) is N-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-4-(propan-2-ylsulfonylamino)benzamide;N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-4-(propan-2-ylsulfonylamino)benzamide;N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide?
The canonical SMILES for N-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-4-(propan-2-ylsulfonylamino)benzamide;N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide is CC(C)S(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1.CC1CC(Oc2ccc(NC(=O)c3ccc(NS(=O)(=O)C(C)C)cc3)cc2)CC(C)O1.
What is the InChIKey of N-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-4-(propan-2-ylsulfonylamino)benzamide;N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide?
The InChIKey is LXHVLBQKKHRXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O5S.C23H30N2O5S/c1-14(2)37(35,36)30-17-7-3-15(4-8-17)22(32)29-18-9-12-20-21(13-18)24(34)31(23(20)33)19-10-5-16(6-11-19)25(26,27)28;1-15(2)31(27,28)25-20-7-5-18(6-8-20)23(26)24-19-9-11-21(12-10-19)30-22-13-16(3)29-17(4)14-22/h3-14,30H,1-2H3,(H,29,32);5-12,15-17,22,25H,13-14H2,1-4H3,(H,24,26).
What are the key properties of N-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-4-(propan-2-ylsulfonylamino)benzamide;N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide?
N-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-4-(propan-2-ylsulfonylamino)benzamide;N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide has a molecular weight of 978.08 g/mol, XLogP of 9.33, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-4-(propan-2-ylsulfonylamino)benzamide;N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 159483665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).