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

C22H31N5O2S — CID 42623375

IUPACN-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-piperidin-1-ylpyridine-3-sulfonamide
SMILESC[C@H]1CN(Cc2ccc(NS(=O)(=O)c3ccc(N4CCCCC4)nc3)cc2)CCN1
InChIInChI=1S/C22H31N5O2S/c1-18-16-26(14-11-23-18)17-19-5-7-20(8-6-19)25-30(28,29)21-9-10-22(24-15-21)27-12-3-2-4-13-27/h5-10,15,18,23,25H,2-4,11-14,16-17H2,1H3/t18-/m0/s1
InChIKeyLRFZHQJZDRLBGA-SFHVURJKSA-N
MW429.59 g/mol
LogP2.67
Rot. Bonds6

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

N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-piperidin-1-ylpyridine-3-sulfonamide (PubChem CID 42623375) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-piperidin-1-ylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-piperidin-1-ylpyridine-3-sulfonamide
PubChem CID42623375
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC NameN-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-piperidin-1-ylpyridine-3-sulfonamide
SMILESC[C@H]1CN(Cc2ccc(NS(=O)(=O)c3ccc(N4CCCCC4)nc3)cc2)CCN1
InChIInChI=1S/C22H31N5O2S/c1-18-16-26(14-11-23-18)17-19-5-7-20(8-6-19)25-30(28,29)21-9-10-22(24-15-21)27-12-3-2-4-13-27/h5-10,15,18,23,25H,2-4,11-14,16-17H2,1H3/t18-/m0/s1
InChIKeyLRFZHQJZDRLBGA-SFHVURJKSA-N
XLogP2.67
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-piperidin-1-ylpyridine-3-sulfonamide?
The IUPAC name of N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-piperidin-1-ylpyridine-3-sulfonamide (CID 42623375) is N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-piperidin-1-ylpyridine-3-sulfonamide.
What is the SMILES notation for N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-piperidin-1-ylpyridine-3-sulfonamide?
The canonical SMILES for N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-piperidin-1-ylpyridine-3-sulfonamide is C[C@H]1CN(Cc2ccc(NS(=O)(=O)c3ccc(N4CCCCC4)nc3)cc2)CCN1.
What is the InChIKey of N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-piperidin-1-ylpyridine-3-sulfonamide?
The InChIKey is LRFZHQJZDRLBGA-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-18-16-26(14-11-23-18)17-19-5-7-20(8-6-19)25-30(28,29)21-9-10-22(24-15-21)27-12-3-2-4-13-27/h5-10,15,18,23,25H,2-4,11-14,16-17H2,1H3/t18-/m0/s1.
What are the key properties of N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-piperidin-1-ylpyridine-3-sulfonamide?
N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-piperidin-1-ylpyridine-3-sulfonamide has a molecular weight of 429.59 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-piperidin-1-ylpyridine-3-sulfonamide is sourced from PubChem (CID 42623375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).