4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline

C16H19N3O4S2 — CID 2052130

IUPAC4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C16H19N3O4S2/c17-14-6-8-16(9-7-14)25(22,23)19-12-10-18(11-13-19)24(20,21)15-4-2-1-3-5-15/h1-9H,10-13,17H2
InChIKeyHMJVEQIBWVVLOO-UHFFFAOYSA-N
MW381.48 g/mol
LogP0.96
Rot. Bonds4

About 4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline

4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline (PubChem CID 2052130) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline
PubChem CID2052130
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC Name4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C16H19N3O4S2/c17-14-6-8-16(9-7-14)25(22,23)19-12-10-18(11-13-19)24(20,21)15-4-2-1-3-5-15/h1-9H,10-13,17H2
InChIKeyHMJVEQIBWVVLOO-UHFFFAOYSA-N
XLogP0.96
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-benzylphenyl)piperazin-1-yl]sulfonylaniline
CID 2052057
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline
CID 22688881
4-(4,4-dimethylpiperidin-1-yl)sulfonylaniline
CID 62935826
4-(3-phenylpyrrolidin-1-yl)sulfonylaniline
CID 62131922
4-(4-quinolin-2-ylpiperazin-1-yl)sulfonylaniline
CID 3696036
4-(benzenesulfonyl)piperazine-1-carbothioamide
CID 2052028
4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylaniline
CID 166075301
1-(benzenesulfonyl)piperidin-4-amine;hydrochloride
CID 53433554
4-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61418861
4-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline
CID 104600089
4-[1-(benzenesulfonyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]aniline
CID 70312249

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline?
The IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline (CID 2052130) is 4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline.
What is the SMILES notation for 4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline?
The canonical SMILES for 4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline is Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline?
The InChIKey is HMJVEQIBWVVLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c17-14-6-8-16(9-7-14)25(22,23)19-12-10-18(11-13-19)24(20,21)15-4-2-1-3-5-15/h1-9H,10-13,17H2.
What are the key properties of 4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline?
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline has a molecular weight of 381.48 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline is sourced from PubChem (CID 2052130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).