3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide

C14H22FN3O2S — CID 43607069

IUPAC3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCN2CCNCC2)cc1F
InChIInChI=1S/C14H22FN3O2S/c1-12-3-4-13(11-14(12)15)21(19,20)17-5-2-8-18-9-6-16-7-10-18/h3-4,11,16-17H,2,5-10H2,1H3
InChIKeyKYHMVIBUCQWVCI-UHFFFAOYSA-N
MW315.41 g/mol
LogP0.71
Rot. Bonds6

About 3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide

3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 43607069) has the molecular formula C14H22FN3O2S and a molecular weight of 315.41 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID43607069
Molecular FormulaC14H22FN3O2S
Molecular Weight315.41 g/mol
Exact Mass315.14
IUPAC Name3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCN2CCNCC2)cc1F
InChIInChI=1S/C14H22FN3O2S/c1-12-3-4-13(11-14(12)15)21(19,20)17-5-2-8-18-9-6-16-7-10-18/h3-4,11,16-17H,2,5-10H2,1H3
InChIKeyKYHMVIBUCQWVCI-UHFFFAOYSA-N
XLogP0.71
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3,5-dimethyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994706
3-fluoro-N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzenesulfonamide
CID 120706378
3-fluoro-N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzenesulfonamide;dihydrochloride
CID 120706377
4-fluoro-2,6-dimethyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 120706430
4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43443247
2-methyl-5-(3-piperazin-1-ylpropylsulfamoyl)benzamide;dihydrochloride
CID 119994544
3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966394
2-fluoro-6-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 120706459
4-iodo-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43607064
4-bromo-3-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43605186
N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;dihydrochloride
CID 119994834
3-fluoro-4-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 120706451

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide (CID 43607069) is 3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCN2CCNCC2)cc1F.
What is the InChIKey of 3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is KYHMVIBUCQWVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2S/c1-12-3-4-13(11-14(12)15)21(19,20)17-5-2-8-18-9-6-16-7-10-18/h3-4,11,16-17H,2,5-10H2,1H3.
What are the key properties of 3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide?
3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 315.41 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 43607069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).