3-[4-(1H-pyrrol-3-ylsulfonyl)piperazin-1-yl]aniline

C14H18N4O2S — CID 43607049

IUPAC3-[4-(1H-pyrrol-3-ylsulfonyl)piperazin-1-yl]aniline
SMILESNc1cccc(N2CCN(S(=O)(=O)c3cc[nH]c3)CC2)c1
InChIInChI=1S/C14H18N4O2S/c15-12-2-1-3-13(10-12)17-6-8-18(9-7-17)21(19,20)14-4-5-16-11-14/h1-5,10-11,16H,6-9,15H2
InChIKeyHUEMJBFCIXPAGV-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.11
Rot. Bonds3

About 3-[4-(1H-pyrrol-3-ylsulfonyl)piperazin-1-yl]aniline

3-[4-(1H-pyrrol-3-ylsulfonyl)piperazin-1-yl]aniline (PubChem CID 43607049) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-[4-(1H-pyrrol-3-ylsulfonyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name3-[4-(1H-pyrrol-3-ylsulfonyl)piperazin-1-yl]aniline
PubChem CID43607049
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name3-[4-(1H-pyrrol-3-ylsulfonyl)piperazin-1-yl]aniline
SMILESNc1cccc(N2CCN(S(=O)(=O)c3cc[nH]c3)CC2)c1
InChIInChI=1S/C14H18N4O2S/c15-12-2-1-3-13(10-12)17-6-8-18(9-7-17)21(19,20)14-4-5-16-11-14/h1-5,10-11,16H,6-9,15H2
InChIKeyHUEMJBFCIXPAGV-UHFFFAOYSA-N
XLogP1.11
TPSA82.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-(3-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine
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4-(3-aminophenyl)-N,N-diethylpiperazine-1-sulfonamide
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3-(azetidin-1-ylsulfonyl)aniline
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3-(azepan-1-ylsulfonyl)aniline
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3-[4-(4-fluorophenyl)piperazin-1-yl]aniline
CID 28799981
4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylaniline
CID 166075301
4-[4-(3,4-dimethylphenyl)piperazin-1-yl]sulfonylaniline
CID 2052059
1-[3-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 32937290
1-(3-chlorophenyl)sulfonyl-4-phenylpiperazine
CID 2481211
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CID 113079298

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-pyrrol-3-ylsulfonyl)piperazin-1-yl]aniline?
The IUPAC name of 3-[4-(1H-pyrrol-3-ylsulfonyl)piperazin-1-yl]aniline (CID 43607049) is 3-[4-(1H-pyrrol-3-ylsulfonyl)piperazin-1-yl]aniline.
What is the SMILES notation for 3-[4-(1H-pyrrol-3-ylsulfonyl)piperazin-1-yl]aniline?
The canonical SMILES for 3-[4-(1H-pyrrol-3-ylsulfonyl)piperazin-1-yl]aniline is Nc1cccc(N2CCN(S(=O)(=O)c3cc[nH]c3)CC2)c1.
What is the InChIKey of 3-[4-(1H-pyrrol-3-ylsulfonyl)piperazin-1-yl]aniline?
The InChIKey is HUEMJBFCIXPAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c15-12-2-1-3-13(10-12)17-6-8-18(9-7-17)21(19,20)14-4-5-16-11-14/h1-5,10-11,16H,6-9,15H2.
What are the key properties of 3-[4-(1H-pyrrol-3-ylsulfonyl)piperazin-1-yl]aniline?
3-[4-(1H-pyrrol-3-ylsulfonyl)piperazin-1-yl]aniline has a molecular weight of 306.39 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-pyrrol-3-ylsulfonyl)piperazin-1-yl]aniline is sourced from PubChem (CID 43607049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).