N-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid

C28H26F3N3O4S — CID 44530128

IUPACN-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(Nc1ccc(-c2ccc(CN3CCCC3)cc2)cc1)c1cccc2cccnc12
InChIInChI=1S/C26H25N3O2S.C2HF3O2/c30-32(31,25-7-3-5-23-6-4-16-27-26(23)25)28-24-14-12-22(13-15-24)21-10-8-20(9-11-21)19-29-17-1-2-18-29;3-2(4,5)1(6)7/h3-16,28H,1-2,17-19H2;(H,6,7)
InChIKeyHAMQXKBJRDLTTN-UHFFFAOYSA-N
MW557.59 g/mol
LogP5.93
Rot. Bonds6

About N-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid

N-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 44530128) has the molecular formula C28H26F3N3O4S and a molecular weight of 557.59 g/mol. Its IUPAC name is N-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID44530128
Molecular FormulaC28H26F3N3O4S
Molecular Weight557.59 g/mol
Exact Mass557.16
IUPAC NameN-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(Nc1ccc(-c2ccc(CN3CCCC3)cc2)cc1)c1cccc2cccnc12
InChIInChI=1S/C26H25N3O2S.C2HF3O2/c30-32(31,25-7-3-5-23-6-4-16-27-26(23)25)28-24-14-12-22(13-15-24)21-10-8-20(9-11-21)19-29-17-1-2-18-29;3-2(4,5)1(6)7/h3-16,28H,1-2,17-19H2;(H,6,7)
InChIKeyHAMQXKBJRDLTTN-UHFFFAOYSA-N
XLogP5.93
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid (CID 44530128) is N-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(Nc1ccc(-c2ccc(CN3CCCC3)cc2)cc1)c1cccc2cccnc12.
What is the InChIKey of N-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is HAMQXKBJRDLTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S.C2HF3O2/c30-32(31,25-7-3-5-23-6-4-16-27-26(23)25)28-24-14-12-22(13-15-24)21-10-8-20(9-11-21)19-29-17-1-2-18-29;3-2(4,5)1(6)7/h3-16,28H,1-2,17-19H2;(H,6,7).
What are the key properties of N-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
N-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 557.59 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).