2-fluoro-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide

C22H30FN3O2S — CID 46452528

IUPAC2-fluoro-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide
SMILESCc1cccc(N2CCN(CCC(C)NS(=O)(=O)c3cc(C)ccc3F)CC2)c1
InChIInChI=1S/C22H30FN3O2S/c1-17-5-4-6-20(15-17)26-13-11-25(12-14-26)10-9-19(3)24-29(27,28)22-16-18(2)7-8-21(22)23/h4-8,15-16,19,24H,9-14H2,1-3H3
InChIKeyMNONZHLEUBJKLM-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.32
Rot. Bonds7

About 2-fluoro-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide

2-fluoro-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide (PubChem CID 46452528) has the molecular formula C22H30FN3O2S and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-fluoro-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide
PubChem CID46452528
Molecular FormulaC22H30FN3O2S
Molecular Weight419.57 g/mol
Exact Mass419.20
IUPAC Name2-fluoro-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide
SMILESCc1cccc(N2CCN(CCC(C)NS(=O)(=O)c3cc(C)ccc3F)CC2)c1
InChIInChI=1S/C22H30FN3O2S/c1-17-5-4-6-20(15-17)26-13-11-25(12-14-26)10-9-19(3)24-29(27,28)22-16-18(2)7-8-21(22)23/h4-8,15-16,19,24H,9-14H2,1-3H3
InChIKeyMNONZHLEUBJKLM-UHFFFAOYSA-N
XLogP3.32
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide
CID 46480147
4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzenesulfonamide
CID 55682100
ethyl 4-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylsulfamoyl]benzoate
CID 55682051
trans-(1S,2S)-2-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclopropane-1-carboxamide
CID 36635694
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-nitroaniline
CID 55680864
3-[(2-chlorophenyl)sulfonylamino]-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]propanamide
CID 55662536
3-(3-methylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]propanamide
CID 55662778
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]thiophene-2-carboxamide
CID 55662630
4-(butan-2-ylsulfamoyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 55624611
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]acetamide
CID 60501653
3-fluoro-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 34266845
3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide
CID 55662809

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide?
The IUPAC name of 2-fluoro-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide (CID 46452528) is 2-fluoro-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide is Cc1cccc(N2CCN(CCC(C)NS(=O)(=O)c3cc(C)ccc3F)CC2)c1.
What is the InChIKey of 2-fluoro-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide?
The InChIKey is MNONZHLEUBJKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2S/c1-17-5-4-6-20(15-17)26-13-11-25(12-14-26)10-9-19(3)24-29(27,28)22-16-18(2)7-8-21(22)23/h4-8,15-16,19,24H,9-14H2,1-3H3.
What are the key properties of 2-fluoro-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide?
2-fluoro-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide has a molecular weight of 419.57 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 46452528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).