3-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzene-1,3-disulfonamide

C20H27N3O4S2 — CID 55988368

IUPAC3-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzene-1,3-disulfonamide
SMILESCC1CCN(C(CNS(=O)(=O)c2cccc(S(N)(=O)=O)c2)c2ccccc2)CC1
InChIInChI=1S/C20H27N3O4S2/c1-16-10-12-23(13-11-16)20(17-6-3-2-4-7-17)15-22-29(26,27)19-9-5-8-18(14-19)28(21,24)25/h2-9,14,16,20,22H,10-13,15H2,1H3,(H2,21,24,25)
InChIKeyVBHHJHKJTRMUOQ-UHFFFAOYSA-N
MW437.59 g/mol
LogP2.09
Rot. Bonds7

About 3-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzene-1,3-disulfonamide

3-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzene-1,3-disulfonamide (PubChem CID 55988368) has the molecular formula C20H27N3O4S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 3-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzene-1,3-disulfonamide
PubChem CID55988368
Molecular FormulaC20H27N3O4S2
Molecular Weight437.59 g/mol
Exact Mass437.14
IUPAC Name3-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzene-1,3-disulfonamide
SMILESCC1CCN(C(CNS(=O)(=O)c2cccc(S(N)(=O)=O)c2)c2ccccc2)CC1
InChIInChI=1S/C20H27N3O4S2/c1-16-10-12-23(13-11-16)20(17-6-3-2-4-7-17)15-22-29(26,27)19-9-5-8-18(14-19)28(21,24)25/h2-9,14,16,20,22H,10-13,15H2,1H3,(H2,21,24,25)
InChIKeyVBHHJHKJTRMUOQ-UHFFFAOYSA-N
XLogP2.09
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 47068814
N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]propane-1-sulfonamide
CID 75765827
N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-1-phenylmethanesulfonamide
CID 47068811
N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22695234
N-[(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-phenylethyl]benzenesulfonamide
CID 1106178
N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 55988627
3-chloro-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]benzenesulfonamide
CID 112503214
N-[(2S)-2-morpholin-4-yl-2-phenylethyl]benzenesulfonamide
CID 746168
3-fluoro-N-(2-morpholin-4-yl-2-phenylethyl)benzenesulfonamide
CID 47023210
3-cyano-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 47006104
N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide
CID 42344402
N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42344578

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzene-1,3-disulfonamide?
The IUPAC name of 3-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzene-1,3-disulfonamide (CID 55988368) is 3-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzene-1,3-disulfonamide?
The canonical SMILES for 3-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzene-1,3-disulfonamide is CC1CCN(C(CNS(=O)(=O)c2cccc(S(N)(=O)=O)c2)c2ccccc2)CC1.
What is the InChIKey of 3-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzene-1,3-disulfonamide?
The InChIKey is VBHHJHKJTRMUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S2/c1-16-10-12-23(13-11-16)20(17-6-3-2-4-7-17)15-22-29(26,27)19-9-5-8-18(14-19)28(21,24)25/h2-9,14,16,20,22H,10-13,15H2,1H3,(H2,21,24,25).
What are the key properties of 3-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzene-1,3-disulfonamide?
3-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzene-1,3-disulfonamide has a molecular weight of 437.59 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzene-1,3-disulfonamide is sourced from PubChem (CID 55988368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).