4-(benzenesulfonylmethyl)-2-(4-methylpiperazin-1-yl)aniline

C18H23N3O2S — CID 174440803

IUPAC4-(benzenesulfonylmethyl)-2-(4-methylpiperazin-1-yl)aniline
SMILESCN1CCN(c2cc(CS(=O)(=O)c3ccccc3)ccc2N)CC1
InChIInChI=1S/C18H23N3O2S/c1-20-9-11-21(12-10-20)18-13-15(7-8-17(18)19)14-24(22,23)16-5-3-2-4-6-16/h2-8,13H,9-12,14,19H2,1H3
InChIKeyWQYIOENIPIWNDJ-UHFFFAOYSA-N
MW345.47 g/mol
LogP1.99
Rot. Bonds4

About 4-(benzenesulfonylmethyl)-2-(4-methylpiperazin-1-yl)aniline

4-(benzenesulfonylmethyl)-2-(4-methylpiperazin-1-yl)aniline (PubChem CID 174440803) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-2-(4-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-2-(4-methylpiperazin-1-yl)aniline
PubChem CID174440803
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name4-(benzenesulfonylmethyl)-2-(4-methylpiperazin-1-yl)aniline
SMILESCN1CCN(c2cc(CS(=O)(=O)c3ccccc3)ccc2N)CC1
InChIInChI=1S/C18H23N3O2S/c1-20-9-11-21(12-10-20)18-13-15(7-8-17(18)19)14-24(22,23)16-5-3-2-4-6-16/h2-8,13H,9-12,14,19H2,1H3
InChIKeyWQYIOENIPIWNDJ-UHFFFAOYSA-N
XLogP1.99
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-2-(4-methylpiperazin-1-yl)aniline?
The IUPAC name of 4-(benzenesulfonylmethyl)-2-(4-methylpiperazin-1-yl)aniline (CID 174440803) is 4-(benzenesulfonylmethyl)-2-(4-methylpiperazin-1-yl)aniline.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-2-(4-methylpiperazin-1-yl)aniline?
The canonical SMILES for 4-(benzenesulfonylmethyl)-2-(4-methylpiperazin-1-yl)aniline is CN1CCN(c2cc(CS(=O)(=O)c3ccccc3)ccc2N)CC1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-2-(4-methylpiperazin-1-yl)aniline?
The InChIKey is WQYIOENIPIWNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-20-9-11-21(12-10-20)18-13-15(7-8-17(18)19)14-24(22,23)16-5-3-2-4-6-16/h2-8,13H,9-12,14,19H2,1H3.
What are the key properties of 4-(benzenesulfonylmethyl)-2-(4-methylpiperazin-1-yl)aniline?
4-(benzenesulfonylmethyl)-2-(4-methylpiperazin-1-yl)aniline has a molecular weight of 345.47 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-2-(4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 174440803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).