N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide

C21H26FN3O5S2 — CID 24982088

IUPACN-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1C
InChIInChI=1S/C21H26FN3O5S2/c1-16-6-7-19(14-17(16)2)31(27,28)23-9-8-21(26)24-10-12-25(13-11-24)32(29,30)20-5-3-4-18(22)15-20/h3-7,14-15,23H,8-13H2,1-2H3
InChIKeyVIHQOCAVBKSHBG-UHFFFAOYSA-N
MW483.59 g/mol
LogP1.64
Rot. Bonds7

About N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide

N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 24982088) has the molecular formula C21H26FN3O5S2 and a molecular weight of 483.59 g/mol. Its IUPAC name is N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
PubChem CID24982088
Molecular FormulaC21H26FN3O5S2
Molecular Weight483.59 g/mol
Exact Mass483.13
IUPAC NameN-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1C
InChIInChI=1S/C21H26FN3O5S2/c1-16-6-7-19(14-17(16)2)31(27,28)23-9-8-21(26)24-10-12-25(13-11-24)32(29,30)20-5-3-4-18(22)15-20/h3-7,14-15,23H,8-13H2,1-2H3
InChIKeyVIHQOCAVBKSHBG-UHFFFAOYSA-N
XLogP1.64
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 3242181
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CID 24978708
CID 24978708
CID 24979256
CID 24979256
CID 24982873
CID 24982873
CID 3150874
CID 3150874
CID 1093333
CID 1093333
CID 2108302
CID 2108302
CID 2442477
CID 2442477
CID 2530004
CID 2530004
CID 4846714
CID 4846714
CID 1151515
CID 1151515
CID 9515552
CID 9515552

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide (CID 24982088) is N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1C.
What is the InChIKey of N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is VIHQOCAVBKSHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O5S2/c1-16-6-7-19(14-17(16)2)31(27,28)23-9-8-21(26)24-10-12-25(13-11-24)32(29,30)20-5-3-4-18(22)15-20/h3-7,14-15,23H,8-13H2,1-2H3.
What are the key properties of N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide?
N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 483.59 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 24982088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).