N-benzyl-4-(4-phenylpiperazin-1-yl)sulfonylaniline

C23H25N3O2S — CID 90987929

IUPACN-benzyl-4-(4-phenylpiperazin-1-yl)sulfonylaniline
SMILESO=S(=O)(c1ccc(NCc2ccccc2)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H25N3O2S/c27-29(28,26-17-15-25(16-18-26)22-9-5-2-6-10-22)23-13-11-21(12-14-23)24-19-20-7-3-1-4-8-20/h1-14,24H,15-19H2
InChIKeyPHIIQWISPUZCPN-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.81
Rot. Bonds6

About N-benzyl-4-(4-phenylpiperazin-1-yl)sulfonylaniline

N-benzyl-4-(4-phenylpiperazin-1-yl)sulfonylaniline (PubChem CID 90987929) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-benzyl-4-(4-phenylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound NameN-benzyl-4-(4-phenylpiperazin-1-yl)sulfonylaniline
PubChem CID90987929
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC NameN-benzyl-4-(4-phenylpiperazin-1-yl)sulfonylaniline
SMILESO=S(=O)(c1ccc(NCc2ccccc2)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H25N3O2S/c27-29(28,26-17-15-25(16-18-26)22-9-5-2-6-10-22)23-13-11-21(12-14-23)24-19-20-7-3-1-4-8-20/h1-14,24H,15-19H2
InChIKeyPHIIQWISPUZCPN-UHFFFAOYSA-N
XLogP3.81
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-phenylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of N-benzyl-4-(4-phenylpiperazin-1-yl)sulfonylaniline (CID 90987929) is N-benzyl-4-(4-phenylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for N-benzyl-4-(4-phenylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for N-benzyl-4-(4-phenylpiperazin-1-yl)sulfonylaniline is O=S(=O)(c1ccc(NCc2ccccc2)cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-benzyl-4-(4-phenylpiperazin-1-yl)sulfonylaniline?
The InChIKey is PHIIQWISPUZCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c27-29(28,26-17-15-25(16-18-26)22-9-5-2-6-10-22)23-13-11-21(12-14-23)24-19-20-7-3-1-4-8-20/h1-14,24H,15-19H2.
What are the key properties of N-benzyl-4-(4-phenylpiperazin-1-yl)sulfonylaniline?
N-benzyl-4-(4-phenylpiperazin-1-yl)sulfonylaniline has a molecular weight of 407.54 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-phenylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 90987929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).