6-(4-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-sulfonamide

C24H24F4N4O2S — CID 42623463

IUPAC6-(4-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-sulfonamide
SMILESC[C@H]1CN(Cc2ccc(NS(=O)(=O)c3ccc(-c4ccc(F)cc4)nc3)cc2C(F)(F)F)CCN1
InChIInChI=1S/C24H24F4N4O2S/c1-16-14-32(11-10-29-16)15-18-4-7-20(12-22(18)24(26,27)28)31-35(33,34)21-8-9-23(30-13-21)17-2-5-19(25)6-3-17/h2-9,12-13,16,29,31H,10-11,14-15H2,1H3/t16-/m0/s1
InChIKeyIHSRDRQVXGIMBU-INIZCTEOSA-N
MW508.54 g/mol
LogP4.50
Rot. Bonds6

About 6-(4-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-sulfonamide

6-(4-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-sulfonamide (PubChem CID 42623463) has the molecular formula C24H24F4N4O2S and a molecular weight of 508.54 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(4-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-sulfonamide
PubChem CID42623463
Molecular FormulaC24H24F4N4O2S
Molecular Weight508.54 g/mol
Exact Mass508.16
IUPAC Name6-(4-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-sulfonamide
SMILESC[C@H]1CN(Cc2ccc(NS(=O)(=O)c3ccc(-c4ccc(F)cc4)nc3)cc2C(F)(F)F)CCN1
InChIInChI=1S/C24H24F4N4O2S/c1-16-14-32(11-10-29-16)15-18-4-7-20(12-22(18)24(26,27)28)31-35(33,34)21-8-9-23(30-13-21)17-2-5-19(25)6-3-17/h2-9,12-13,16,29,31H,10-11,14-15H2,1H3/t16-/m0/s1
InChIKeyIHSRDRQVXGIMBU-INIZCTEOSA-N
XLogP4.50
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-sulfonamide?
The IUPAC name of 6-(4-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-sulfonamide (CID 42623463) is 6-(4-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-(4-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-sulfonamide?
The canonical SMILES for 6-(4-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-sulfonamide is C[C@H]1CN(Cc2ccc(NS(=O)(=O)c3ccc(-c4ccc(F)cc4)nc3)cc2C(F)(F)F)CCN1.
What is the InChIKey of 6-(4-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-sulfonamide?
The InChIKey is IHSRDRQVXGIMBU-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24F4N4O2S/c1-16-14-32(11-10-29-16)15-18-4-7-20(12-22(18)24(26,27)28)31-35(33,34)21-8-9-23(30-13-21)17-2-5-19(25)6-3-17/h2-9,12-13,16,29,31H,10-11,14-15H2,1H3/t16-/m0/s1.
What are the key properties of 6-(4-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-sulfonamide?
6-(4-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-sulfonamide has a molecular weight of 508.54 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-sulfonamide is sourced from PubChem (CID 42623463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).