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

C23H26FN5O2S — CID 42623464

IUPAC6-(4-fluoroanilino)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-sulfonamide
SMILESC[C@H]1CN(Cc2ccc(NS(=O)(=O)c3ccc(Nc4ccc(F)cc4)nc3)cc2)CCN1
InChIInChI=1S/C23H26FN5O2S/c1-17-15-29(13-12-25-17)16-18-2-6-21(7-3-18)28-32(30,31)22-10-11-23(26-14-22)27-20-8-4-19(24)5-9-20/h2-11,14,17,25,28H,12-13,15-16H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyDDUIUDOUGTURMH-KRWDZBQOSA-N
MW455.56 g/mol
LogP3.56
Rot. Bonds7

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

6-(4-fluoroanilino)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-sulfonamide (PubChem CID 42623464) has the molecular formula C23H26FN5O2S and a molecular weight of 455.56 g/mol. Its IUPAC name is 6-(4-fluoroanilino)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(4-fluoroanilino)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-sulfonamide
PubChem CID42623464
Molecular FormulaC23H26FN5O2S
Molecular Weight455.56 g/mol
Exact Mass455.18
IUPAC Name6-(4-fluoroanilino)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-sulfonamide
SMILESC[C@H]1CN(Cc2ccc(NS(=O)(=O)c3ccc(Nc4ccc(F)cc4)nc3)cc2)CCN1
InChIInChI=1S/C23H26FN5O2S/c1-17-15-29(13-12-25-17)16-18-2-6-21(7-3-18)28-32(30,31)22-10-11-23(26-14-22)27-20-8-4-19(24)5-9-20/h2-11,14,17,25,28H,12-13,15-16H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyDDUIUDOUGTURMH-KRWDZBQOSA-N
XLogP3.56
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-(4-fluoroanilino)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoroanilino)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-sulfonamide?
The IUPAC name of 6-(4-fluoroanilino)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-sulfonamide (CID 42623464) is 6-(4-fluoroanilino)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-(4-fluoroanilino)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-sulfonamide?
The canonical SMILES for 6-(4-fluoroanilino)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-sulfonamide is C[C@H]1CN(Cc2ccc(NS(=O)(=O)c3ccc(Nc4ccc(F)cc4)nc3)cc2)CCN1.
What is the InChIKey of 6-(4-fluoroanilino)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-sulfonamide?
The InChIKey is DDUIUDOUGTURMH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26FN5O2S/c1-17-15-29(13-12-25-17)16-18-2-6-21(7-3-18)28-32(30,31)22-10-11-23(26-14-22)27-20-8-4-19(24)5-9-20/h2-11,14,17,25,28H,12-13,15-16H2,1H3,(H,26,27)/t17-/m0/s1.
What are the key properties of 6-(4-fluoroanilino)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-sulfonamide?
6-(4-fluoroanilino)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-sulfonamide has a molecular weight of 455.56 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoroanilino)-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-sulfonamide is sourced from PubChem (CID 42623464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).