N-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide

C22H28FN3O5S2 — CID 24537452

IUPACN-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H28FN3O5S2/c1-17(2)18-3-7-20(8-4-18)32(28,29)24-12-11-22(27)25-13-15-26(16-14-25)33(30,31)21-9-5-19(23)6-10-21/h3-10,17,24H,11-16H2,1-2H3
InChIKeyHMKFYULFLUALQS-UHFFFAOYSA-N
MW497.61 g/mol
LogP2.15
Rot. Bonds8

About N-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide

N-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 24537452) has the molecular formula C22H28FN3O5S2 and a molecular weight of 497.61 g/mol. Its IUPAC name is N-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID24537452
Molecular FormulaC22H28FN3O5S2
Molecular Weight497.61 g/mol
Exact Mass497.15
IUPAC NameN-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H28FN3O5S2/c1-17(2)18-3-7-20(8-4-18)32(28,29)24-12-11-22(27)25-13-15-26(16-14-25)33(30,31)21-9-5-19(23)6-10-21/h3-10,17,24H,11-16H2,1-2H3
InChIKeyHMKFYULFLUALQS-UHFFFAOYSA-N
XLogP2.15
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[3-[(4-fluorophenyl)sulfonylamino]propanoyl]piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 55691954
1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796726
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
2-[1-[3-[(4-fluorophenyl)sulfonylamino]propanoyl]piperidin-4-yl]acetic acid
CID 119178388
3-amino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678794
3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119680786
3-(4-fluorophenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55923966
3,4-difluoro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 24546937
4-fluoro-N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzenesulfonamide;hydrochloride
CID 119576233
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 46489797
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 39983067
2-(cyclopropylmethylamino)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119680778

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide (CID 24537452) is N-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)NCCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is HMKFYULFLUALQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O5S2/c1-17(2)18-3-7-20(8-4-18)32(28,29)24-12-11-22(27)25-13-15-26(16-14-25)33(30,31)21-9-5-19(23)6-10-21/h3-10,17,24H,11-16H2,1-2H3.
What are the key properties of N-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide?
N-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 497.61 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 24537452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).