5-(4-cyclopropylpiperazin-1-yl)sulfonyl-2-fluoroaniline

C13H18FN3O2S — CID 61140255

IUPAC5-(4-cyclopropylpiperazin-1-yl)sulfonyl-2-fluoroaniline
SMILESNc1cc(S(=O)(=O)N2CCN(C3CC3)CC2)ccc1F
InChIInChI=1S/C13H18FN3O2S/c14-12-4-3-11(9-13(12)15)20(18,19)17-7-5-16(6-8-17)10-1-2-10/h3-4,9-10H,1-2,5-8,15H2
InChIKeyNRSDKXSXUQDDDD-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.88
Rot. Bonds3

About 5-(4-cyclopropylpiperazin-1-yl)sulfonyl-2-fluoroaniline

5-(4-cyclopropylpiperazin-1-yl)sulfonyl-2-fluoroaniline (PubChem CID 61140255) has the molecular formula C13H18FN3O2S and a molecular weight of 299.37 g/mol. Its IUPAC name is 5-(4-cyclopropylpiperazin-1-yl)sulfonyl-2-fluoroaniline.

Molecular Properties

Compound Name5-(4-cyclopropylpiperazin-1-yl)sulfonyl-2-fluoroaniline
PubChem CID61140255
Molecular FormulaC13H18FN3O2S
Molecular Weight299.37 g/mol
Exact Mass299.11
IUPAC Name5-(4-cyclopropylpiperazin-1-yl)sulfonyl-2-fluoroaniline
SMILESNc1cc(S(=O)(=O)N2CCN(C3CC3)CC2)ccc1F
InChIInChI=1S/C13H18FN3O2S/c14-12-4-3-11(9-13(12)15)20(18,19)17-7-5-16(6-8-17)10-1-2-10/h3-4,9-10H,1-2,5-8,15H2
InChIKeyNRSDKXSXUQDDDD-UHFFFAOYSA-N
XLogP0.88
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.88
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

5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-2-fluoroaniline
CID 61140049
2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66392269
2-[4-(3-amino-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501311
(3S)-3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818362
5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline
CID 55215595
1-(3-amino-4-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114677569
methyl 4-(3-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 61126039
1-(3-fluoro-4-methylphenyl)sulfonyl-4-(oxan-4-yl)piperazine
CID 126792044
2-fluoro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylaniline
CID 63605235
5-(4-cyclopentylpiperazin-1-yl)sulfonylpyridin-2-amine
CID 62369821
2-fluoro-5-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 54882062
1-cyclopentyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110708923

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylpiperazin-1-yl)sulfonyl-2-fluoroaniline?
The IUPAC name of 5-(4-cyclopropylpiperazin-1-yl)sulfonyl-2-fluoroaniline (CID 61140255) is 5-(4-cyclopropylpiperazin-1-yl)sulfonyl-2-fluoroaniline.
What is the SMILES notation for 5-(4-cyclopropylpiperazin-1-yl)sulfonyl-2-fluoroaniline?
The canonical SMILES for 5-(4-cyclopropylpiperazin-1-yl)sulfonyl-2-fluoroaniline is Nc1cc(S(=O)(=O)N2CCN(C3CC3)CC2)ccc1F.
What is the InChIKey of 5-(4-cyclopropylpiperazin-1-yl)sulfonyl-2-fluoroaniline?
The InChIKey is NRSDKXSXUQDDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2S/c14-12-4-3-11(9-13(12)15)20(18,19)17-7-5-16(6-8-17)10-1-2-10/h3-4,9-10H,1-2,5-8,15H2.
What are the key properties of 5-(4-cyclopropylpiperazin-1-yl)sulfonyl-2-fluoroaniline?
5-(4-cyclopropylpiperazin-1-yl)sulfonyl-2-fluoroaniline has a molecular weight of 299.37 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropylpiperazin-1-yl)sulfonyl-2-fluoroaniline is sourced from PubChem (CID 61140255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).