N-benzyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide

C26H31N3O2S — CID 44523667

IUPACN-benzyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide
SMILESCN1CCC(NCc2cccc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)c2)CC1
InChIInChI=1S/C26H31N3O2S/c1-29-16-14-25(15-17-29)27-19-22-8-5-9-24(18-22)23-10-12-26(13-11-23)32(30,31)28-20-21-6-3-2-4-7-21/h2-13,18,25,27-28H,14-17,19-20H2,1H3
InChIKeyUNZVQFYBJFBZQU-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.02
Rot. Bonds8

About N-benzyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide

N-benzyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide (PubChem CID 44523667) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-benzyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide
PubChem CID44523667
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC NameN-benzyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide
SMILESCN1CCC(NCc2cccc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)c2)CC1
InChIInChI=1S/C26H31N3O2S/c1-29-16-14-25(15-17-29)27-19-22-8-5-9-24(18-22)23-10-12-26(13-11-23)32(30,31)28-20-21-6-3-2-4-7-21/h2-13,18,25,27-28H,14-17,19-20H2,1H3
InChIKeyUNZVQFYBJFBZQU-UHFFFAOYSA-N
XLogP4.02
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-benzyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide (CID 44523667) is N-benzyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide is CN1CCC(NCc2cccc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)c2)CC1.
What is the InChIKey of N-benzyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide?
The InChIKey is UNZVQFYBJFBZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-29-16-14-25(15-17-29)27-19-22-8-5-9-24(18-22)23-10-12-26(13-11-23)32(30,31)28-20-21-6-3-2-4-7-21/h2-13,18,25,27-28H,14-17,19-20H2,1H3.
What are the key properties of N-benzyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide?
N-benzyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide has a molecular weight of 449.62 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 44523667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).