5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid

C29H32Cl2F3N3O6S — CID 67330227

IUPAC5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(Cc1cc(C(=O)N(C)Cc2ccc(CN3CCCC3)cc2)co1)S(=O)(=O)c1c(Cl)cccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31Cl2N3O4S.C2HF3O2/c1-3-32(37(34,35)26-24(28)7-6-8-25(26)29)18-23-15-22(19-36-23)27(33)30(2)16-20-9-11-21(12-10-20)17-31-13-4-5-14-31;3-2(4,5)1(6)7/h6-12,15,19H,3-5,13-14,16-18H2,1-2H3;(H,6,7)
InChIKeyHWNIDDJVARTTMY-UHFFFAOYSA-N
MW678.56 g/mol
LogP6.30
Rot. Bonds10

About 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid

5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67330227) has the molecular formula C29H32Cl2F3N3O6S and a molecular weight of 678.56 g/mol. Its IUPAC name is 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67330227
Molecular FormulaC29H32Cl2F3N3O6S
Molecular Weight678.56 g/mol
Exact Mass677.13
IUPAC Name5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(Cc1cc(C(=O)N(C)Cc2ccc(CN3CCCC3)cc2)co1)S(=O)(=O)c1c(Cl)cccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31Cl2N3O4S.C2HF3O2/c1-3-32(37(34,35)26-24(28)7-6-8-25(26)29)18-23-15-22(19-36-23)27(33)30(2)16-20-9-11-21(12-10-20)17-31-13-4-5-14-31;3-2(4,5)1(6)7/h6-12,15,19H,3-5,13-14,16-18H2,1-2H3;(H,6,7)
InChIKeyHWNIDDJVARTTMY-UHFFFAOYSA-N
XLogP6.30
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.56
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid (CID 67330227) is 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid is CCN(Cc1cc(C(=O)N(C)Cc2ccc(CN3CCCC3)cc2)co1)S(=O)(=O)c1c(Cl)cccc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HWNIDDJVARTTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N3O4S.C2HF3O2/c1-3-32(37(34,35)26-24(28)7-6-8-25(26)29)18-23-15-22(19-36-23)27(33)30(2)16-20-9-11-21(12-10-20)17-31-13-4-5-14-31;3-2(4,5)1(6)7/h6-12,15,19H,3-5,13-14,16-18H2,1-2H3;(H,6,7).
What are the key properties of 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid?
5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 678.56 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2,6-dichlorophenyl)sulfonyl-ethylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67330227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).