3-[4-(benzenesulfonyl)piperazin-1-yl]-2-methanimidoylaniline

C17H20N4O2S — CID 121326680

IUPAC3-[4-(benzenesulfonyl)piperazin-1-yl]-2-methanimidoylaniline
SMILES[H]/N=C/c1c(N)cccc1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H20N4O2S/c18-13-15-16(19)7-4-8-17(15)20-9-11-21(12-10-20)24(22,23)14-5-2-1-3-6-14/h1-8,13,18H,9-12,19H2/b18-13+
InChIKeyPJCAAWWTDULNQK-QGOAFFKASA-N
MW344.44 g/mol
LogP1.78
Rot. Bonds4

About 3-[4-(benzenesulfonyl)piperazin-1-yl]-2-methanimidoylaniline

3-[4-(benzenesulfonyl)piperazin-1-yl]-2-methanimidoylaniline (PubChem CID 121326680) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-[4-(benzenesulfonyl)piperazin-1-yl]-2-methanimidoylaniline.

Molecular Properties

Compound Name3-[4-(benzenesulfonyl)piperazin-1-yl]-2-methanimidoylaniline
PubChem CID121326680
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name3-[4-(benzenesulfonyl)piperazin-1-yl]-2-methanimidoylaniline
SMILES[H]/N=C/c1c(N)cccc1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H20N4O2S/c18-13-15-16(19)7-4-8-17(15)20-9-11-21(12-10-20)24(22,23)14-5-2-1-3-6-14/h1-8,13,18H,9-12,19H2/b18-13+
InChIKeyPJCAAWWTDULNQK-QGOAFFKASA-N
XLogP1.78
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-methanimidoyl-3-(4-methylsulfanylpiperazin-1-yl)aniline
CID 145076040
2-methanimidoyl-3-[4-(methylaminosulfanyl)piperazin-1-yl]aniline
CID 145076014
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline
CID 2052130
1-(benzenesulfonyl)-4-(2-propan-2-ylphenyl)piperazine
CID 113076137
7-(benzenesulfonyl)-4-methanimidoyl-6,8-dihydro-5H-2,7-naphthyridin-3-amine
CID 89050921
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
4-[3-amino-2-(aminomethyl)phenyl]piperazine-1-sulfonamide
CID 145076009
1-(2-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 674120
1-(benzenesulfonyl)-4-(2,5-dimethoxyphenyl)piperazine
CID 113077853
(E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid
CID 67010298
3-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride
CID 91178970
2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline
CID 145075673

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzenesulfonyl)piperazin-1-yl]-2-methanimidoylaniline?
The IUPAC name of 3-[4-(benzenesulfonyl)piperazin-1-yl]-2-methanimidoylaniline (CID 121326680) is 3-[4-(benzenesulfonyl)piperazin-1-yl]-2-methanimidoylaniline.
What is the SMILES notation for 3-[4-(benzenesulfonyl)piperazin-1-yl]-2-methanimidoylaniline?
The canonical SMILES for 3-[4-(benzenesulfonyl)piperazin-1-yl]-2-methanimidoylaniline is [H]/N=C/c1c(N)cccc1N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 3-[4-(benzenesulfonyl)piperazin-1-yl]-2-methanimidoylaniline?
The InChIKey is PJCAAWWTDULNQK-QGOAFFKASA-N. The full InChI is InChI=1S/C17H20N4O2S/c18-13-15-16(19)7-4-8-17(15)20-9-11-21(12-10-20)24(22,23)14-5-2-1-3-6-14/h1-8,13,18H,9-12,19H2/b18-13+.
What are the key properties of 3-[4-(benzenesulfonyl)piperazin-1-yl]-2-methanimidoylaniline?
3-[4-(benzenesulfonyl)piperazin-1-yl]-2-methanimidoylaniline has a molecular weight of 344.44 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfonyl)piperazin-1-yl]-2-methanimidoylaniline is sourced from PubChem (CID 121326680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).