5-(4-benzylpiperazin-1-yl)sulfonyl-4-chloro-2-methylaniline

C18H22ClN3O2S — CID 134081763

IUPAC5-(4-benzylpiperazin-1-yl)sulfonyl-4-chloro-2-methylaniline
SMILESCc1cc(Cl)c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1N
InChIInChI=1S/C18H22ClN3O2S/c1-14-11-16(19)18(12-17(14)20)25(23,24)22-9-7-21(8-10-22)13-15-5-3-2-4-6-15/h2-6,11-12H,7-10,13,20H2,1H3
InChIKeyGWVICGPVGRKPIM-UHFFFAOYSA-N
MW379.91 g/mol
LogP2.74
Rot. Bonds4

About 5-(4-benzylpiperazin-1-yl)sulfonyl-4-chloro-2-methylaniline

5-(4-benzylpiperazin-1-yl)sulfonyl-4-chloro-2-methylaniline (PubChem CID 134081763) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)sulfonyl-4-chloro-2-methylaniline.

Molecular Properties

Compound Name5-(4-benzylpiperazin-1-yl)sulfonyl-4-chloro-2-methylaniline
PubChem CID134081763
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name5-(4-benzylpiperazin-1-yl)sulfonyl-4-chloro-2-methylaniline
SMILESCc1cc(Cl)c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1N
InChIInChI=1S/C18H22ClN3O2S/c1-14-11-16(19)18(12-17(14)20)25(23,24)22-9-7-21(8-10-22)13-15-5-3-2-4-6-15/h2-6,11-12H,7-10,13,20H2,1H3
InChIKeyGWVICGPVGRKPIM-UHFFFAOYSA-N
XLogP2.74
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazin-1-yl)sulfonyl-4-chloro-2-methylaniline?
The IUPAC name of 5-(4-benzylpiperazin-1-yl)sulfonyl-4-chloro-2-methylaniline (CID 134081763) is 5-(4-benzylpiperazin-1-yl)sulfonyl-4-chloro-2-methylaniline.
What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)sulfonyl-4-chloro-2-methylaniline?
The canonical SMILES for 5-(4-benzylpiperazin-1-yl)sulfonyl-4-chloro-2-methylaniline is Cc1cc(Cl)c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1N.
What is the InChIKey of 5-(4-benzylpiperazin-1-yl)sulfonyl-4-chloro-2-methylaniline?
The InChIKey is GWVICGPVGRKPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-14-11-16(19)18(12-17(14)20)25(23,24)22-9-7-21(8-10-22)13-15-5-3-2-4-6-15/h2-6,11-12H,7-10,13,20H2,1H3.
What are the key properties of 5-(4-benzylpiperazin-1-yl)sulfonyl-4-chloro-2-methylaniline?
5-(4-benzylpiperazin-1-yl)sulfonyl-4-chloro-2-methylaniline has a molecular weight of 379.91 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperazin-1-yl)sulfonyl-4-chloro-2-methylaniline is sourced from PubChem (CID 134081763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).