2-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-chloroaniline

C14H22ClN3O2S — CID 62774801

IUPAC2-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-chloroaniline
SMILESCCC(C)N1CCN(S(=O)(=O)c2cc(Cl)ccc2N)CC1
InChIInChI=1S/C14H22ClN3O2S/c1-3-11(2)17-6-8-18(9-7-17)21(19,20)14-10-12(15)4-5-13(14)16/h4-5,10-11H,3,6-9,16H2,1-2H3
InChIKeyFYBLMRPHJDITAY-UHFFFAOYSA-N
MW331.87 g/mol
LogP2.03
Rot. Bonds4

About 2-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-chloroaniline

2-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-chloroaniline (PubChem CID 62774801) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is 2-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-chloroaniline.

Molecular Properties

Compound Name2-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-chloroaniline
PubChem CID62774801
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name2-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-chloroaniline
SMILESCCC(C)N1CCN(S(=O)(=O)c2cc(Cl)ccc2N)CC1
InChIInChI=1S/C14H22ClN3O2S/c1-3-11(2)17-6-8-18(9-7-17)21(19,20)14-10-12(15)4-5-13(14)16/h4-5,10-11H,3,6-9,16H2,1-2H3
InChIKeyFYBLMRPHJDITAY-UHFFFAOYSA-N
XLogP2.03
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-chloroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-chloroaniline?
The IUPAC name of 2-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-chloroaniline (CID 62774801) is 2-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-chloroaniline.
What is the SMILES notation for 2-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-chloroaniline?
The canonical SMILES for 2-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-chloroaniline is CCC(C)N1CCN(S(=O)(=O)c2cc(Cl)ccc2N)CC1.
What is the InChIKey of 2-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-chloroaniline?
The InChIKey is FYBLMRPHJDITAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-3-11(2)17-6-8-18(9-7-17)21(19,20)14-10-12(15)4-5-13(14)16/h4-5,10-11H,3,6-9,16H2,1-2H3.
What are the key properties of 2-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-chloroaniline?
2-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-chloroaniline has a molecular weight of 331.87 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-chloroaniline is sourced from PubChem (CID 62774801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).