2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline

C17H21N3O2S — CID 10131620

IUPAC2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline
SMILESCNc1cc(N2CCNCC2)ccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H21N3O2S/c1-18-16-13-14(20-11-9-19-10-12-20)7-8-17(16)23(21,22)15-5-3-2-4-6-15/h2-8,13,18-19H,9-12H2,1H3
InChIKeyMCKGWHFGLJPYOL-UHFFFAOYSA-N
MW331.44 g/mol
LogP1.97
Rot. Bonds4

About 2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline

2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline (PubChem CID 10131620) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline
PubChem CID10131620
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline
SMILESCNc1cc(N2CCNCC2)ccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H21N3O2S/c1-18-16-13-14(20-11-9-19-10-12-20)7-8-17(16)23(21,22)15-5-3-2-4-6-15/h2-8,13,18-19H,9-12H2,1H3
InChIKeyMCKGWHFGLJPYOL-UHFFFAOYSA-N
XLogP1.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline?
The IUPAC name of 2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline (CID 10131620) is 2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline.
What is the SMILES notation for 2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline?
The canonical SMILES for 2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline is CNc1cc(N2CCNCC2)ccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline?
The InChIKey is MCKGWHFGLJPYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-18-16-13-14(20-11-9-19-10-12-20)7-8-17(16)23(21,22)15-5-3-2-4-6-15/h2-8,13,18-19H,9-12H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline?
2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline has a molecular weight of 331.44 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline is sourced from PubChem (CID 10131620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).