2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methyl-N-[3-(pyridin-2-ylmethylamino)propyl]propanamide;2,2,2-trifluoroacetic acid

C32H34Cl2F3N5O6S — CID 11592926

IUPAC2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methyl-N-[3-(pyridin-2-ylmethylamino)propyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCCNCc4ccccn4)c3Cl)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H33Cl2N5O4S.C2HF3O2/c1-20-11-12-21-8-6-10-25(28(21)36-20)41-19-23-24(31)13-14-26(27(23)32)42(39,40)37-30(2,3)29(38)35-17-7-15-33-18-22-9-4-5-16-34-22;3-2(4,5)1(6)7/h4-6,8-14,16,33,37H,7,15,17-19H2,1-3H3,(H,35,38);(H,6,7)
InChIKeyLIJHRWQHNGFYOF-UHFFFAOYSA-N
MW744.62 g/mol
LogP5.81
Rot. Bonds13

About 2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methyl-N-[3-(pyridin-2-ylmethylamino)propyl]propanamide;2,2,2-trifluoroacetic acid

2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methyl-N-[3-(pyridin-2-ylmethylamino)propyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 11592926) has the molecular formula C32H34Cl2F3N5O6S and a molecular weight of 744.62 g/mol. Its IUPAC name is 2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methyl-N-[3-(pyridin-2-ylmethylamino)propyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methyl-N-[3-(pyridin-2-ylmethylamino)propyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID11592926
Molecular FormulaC32H34Cl2F3N5O6S
Molecular Weight744.62 g/mol
Exact Mass743.16
IUPAC Name2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methyl-N-[3-(pyridin-2-ylmethylamino)propyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCCNCc4ccccn4)c3Cl)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H33Cl2N5O4S.C2HF3O2/c1-20-11-12-21-8-6-10-25(28(21)36-20)41-19-23-24(31)13-14-26(27(23)32)42(39,40)37-30(2,3)29(38)35-17-7-15-33-18-22-9-4-5-16-34-22;3-2(4,5)1(6)7/h4-6,8-14,16,33,37H,7,15,17-19H2,1-3H3,(H,35,38);(H,6,7)
InChIKeyLIJHRWQHNGFYOF-UHFFFAOYSA-N
XLogP5.81
TPSA159.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.62
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methyl-N-[3-(pyridin-2-ylmethylamino)propyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methyl-N-[3-(pyridin-2-ylmethylamino)propyl]propanamide;2,2,2-trifluoroacetic acid (CID 11592926) is 2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methyl-N-[3-(pyridin-2-ylmethylamino)propyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methyl-N-[3-(pyridin-2-ylmethylamino)propyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methyl-N-[3-(pyridin-2-ylmethylamino)propyl]propanamide;2,2,2-trifluoroacetic acid is Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCCNCc4ccccn4)c3Cl)c2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methyl-N-[3-(pyridin-2-ylmethylamino)propyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is LIJHRWQHNGFYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N5O4S.C2HF3O2/c1-20-11-12-21-8-6-10-25(28(21)36-20)41-19-23-24(31)13-14-26(27(23)32)42(39,40)37-30(2,3)29(38)35-17-7-15-33-18-22-9-4-5-16-34-22;3-2(4,5)1(6)7/h4-6,8-14,16,33,37H,7,15,17-19H2,1-3H3,(H,35,38);(H,6,7).
What are the key properties of 2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methyl-N-[3-(pyridin-2-ylmethylamino)propyl]propanamide;2,2,2-trifluoroacetic acid?
2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methyl-N-[3-(pyridin-2-ylmethylamino)propyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 744.62 g/mol, XLogP of 5.81, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methyl-N-[3-(pyridin-2-ylmethylamino)propyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11592926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).