2-[[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylmethyl]aniline

C15H23N3O2S — CID 62019983

IUPAC2-[[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylmethyl]aniline
SMILESNc1ccccc1CS(=O)(=O)N1CCN(CC2CC2)CC1
InChIInChI=1S/C15H23N3O2S/c16-15-4-2-1-3-14(15)12-21(19,20)18-9-7-17(8-10-18)11-13-5-6-13/h1-4,13H,5-12,16H2
InChIKeyYBLAFUYXDXGDKM-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.13
Rot. Bonds5

About 2-[[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylmethyl]aniline

2-[[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylmethyl]aniline (PubChem CID 62019983) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-[[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylmethyl]aniline.

Molecular Properties

Compound Name2-[[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylmethyl]aniline
PubChem CID62019983
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Name2-[[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylmethyl]aniline
SMILESNc1ccccc1CS(=O)(=O)N1CCN(CC2CC2)CC1
InChIInChI=1S/C15H23N3O2S/c16-15-4-2-1-3-14(15)12-21(19,20)18-9-7-17(8-10-18)11-13-5-6-13/h1-4,13H,5-12,16H2
InChIKeyYBLAFUYXDXGDKM-UHFFFAOYSA-N
XLogP1.13
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methylpiperidin-1-yl)sulfonylmethyl]aniline
CID 62021640
1-(cyclopropylmethyl)-4-(3-phenylpropylsulfonyl)piperazine
CID 110708725
[1-[(2-aminophenyl)methylsulfonyl]azepan-2-yl]methanol
CID 116633902
1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-amine
CID 119959043
1-benzylsulfonyl-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine
CID 7026506
1-(cyclopropylmethyl)-4-(2-fluorophenyl)sulfonylpiperazine
CID 61046329
4-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline
CID 61114909
1-[(2-methylphenyl)methyl]-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110398861
4-[(2-aminophenyl)methylsulfonyl]-1-methyl-1,4-diazepan-2-one
CID 102888192
5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline
CID 61116799
2-[4-[[2-(aminomethyl)phenyl]methylsulfonyl]piperazin-1-yl]ethanol
CID 43579023
1-(cyclopentylmethylsulfonyl)-4-(cyclopropylmethyl)piperazine
CID 131916970

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylmethyl]aniline?
The IUPAC name of 2-[[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylmethyl]aniline (CID 62019983) is 2-[[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylmethyl]aniline.
What is the SMILES notation for 2-[[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylmethyl]aniline?
The canonical SMILES for 2-[[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylmethyl]aniline is Nc1ccccc1CS(=O)(=O)N1CCN(CC2CC2)CC1.
What is the InChIKey of 2-[[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylmethyl]aniline?
The InChIKey is YBLAFUYXDXGDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c16-15-4-2-1-3-14(15)12-21(19,20)18-9-7-17(8-10-18)11-13-5-6-13/h1-4,13H,5-12,16H2.
What are the key properties of 2-[[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylmethyl]aniline?
2-[[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylmethyl]aniline has a molecular weight of 309.43 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylmethyl]aniline is sourced from PubChem (CID 62019983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).