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

C21H27ClFN3O2S — CID 46480147

IUPAC3-chloro-2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide
SMILESCc1cccc(N2CCN(CCC(C)NS(=O)(=O)c3cccc(Cl)c3F)CC2)c1
InChIInChI=1S/C21H27ClFN3O2S/c1-16-5-3-6-18(15-16)26-13-11-25(12-14-26)10-9-17(2)24-29(27,28)20-8-4-7-19(22)21(20)23/h3-8,15,17,24H,9-14H2,1-2H3
InChIKeyMVSHYNJHMMLOSV-UHFFFAOYSA-N
MW439.98 g/mol
LogP3.67
Rot. Bonds7

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

3-chloro-2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide (PubChem CID 46480147) has the molecular formula C21H27ClFN3O2S and a molecular weight of 439.98 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide
PubChem CID46480147
Molecular FormulaC21H27ClFN3O2S
Molecular Weight439.98 g/mol
Exact Mass439.15
IUPAC Name3-chloro-2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide
SMILESCc1cccc(N2CCN(CCC(C)NS(=O)(=O)c3cccc(Cl)c3F)CC2)c1
InChIInChI=1S/C21H27ClFN3O2S/c1-16-5-3-6-18(15-16)26-13-11-25(12-14-26)10-9-17(2)24-29(27,28)20-8-4-7-19(22)21(20)23/h3-8,15,17,24H,9-14H2,1-2H3
InChIKeyMVSHYNJHMMLOSV-UHFFFAOYSA-N
XLogP3.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.98
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide
CID 46452528
4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzenesulfonamide
CID 55682100
3-[(2-chlorophenyl)sulfonylamino]-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]propanamide
CID 55662536
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
3-chloro-6-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylamino]pyridine-2-carbonitrile
CID 56584147
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-nitroaniline
CID 55680864
1-(2,3-dichlorophenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 27305897
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-chloro-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 38441075

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide (CID 46480147) is 3-chloro-2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide is Cc1cccc(N2CCN(CCC(C)NS(=O)(=O)c3cccc(Cl)c3F)CC2)c1.
What is the InChIKey of 3-chloro-2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide?
The InChIKey is MVSHYNJHMMLOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN3O2S/c1-16-5-3-6-18(15-16)26-13-11-25(12-14-26)10-9-17(2)24-29(27,28)20-8-4-7-19(22)21(20)23/h3-8,15,17,24H,9-14H2,1-2H3.
What are the key properties of 3-chloro-2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide?
3-chloro-2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide has a molecular weight of 439.98 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 46480147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).