N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide

C20H23F2N3O3S — CID 26535228

IUPACN-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H23F2N3O3S/c21-18-7-6-17(14-19(18)22)29(27,28)23-9-8-20(26)25-12-10-24(11-13-25)15-16-4-2-1-3-5-16/h1-7,14,23H,8-13,15H2
InChIKeyWTDBHQFTTCEDJY-UHFFFAOYSA-N
MW423.49 g/mol
LogP1.98
Rot. Bonds7

About N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide

N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide (PubChem CID 26535228) has the molecular formula C20H23F2N3O3S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide
PubChem CID26535228
Molecular FormulaC20H23F2N3O3S
Molecular Weight423.49 g/mol
Exact Mass423.14
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H23F2N3O3S/c21-18-7-6-17(14-19(18)22)29(27,28)23-9-8-20(26)25-12-10-24(11-13-25)15-16-4-2-1-3-5-16/h1-7,14,23H,8-13,15H2
InChIKeyWTDBHQFTTCEDJY-UHFFFAOYSA-N
XLogP1.98
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 26535145
3,4-difluoro-N-[3-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55851497
3,4-difluoro-N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55820617
3,4-difluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
CID 24539431
3,4-difluoro-N-[3-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 38357337
3,4-difluoro-N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropyl]benzenesulfonamide
CID 78785614
3,4-difluoro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 24546937
4-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 24643461
N-[3-(4-cyanopiperidin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide
CID 49063928
3,4-difluoro-N-[3-oxo-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]benzenesulfonamide
CID 56551060
N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide
CID 17225692
4-chloro-N-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 24548002

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide (CID 26535228) is N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide is O=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide?
The InChIKey is WTDBHQFTTCEDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O3S/c21-18-7-6-17(14-19(18)22)29(27,28)23-9-8-20(26)25-12-10-24(11-13-25)15-16-4-2-1-3-5-16/h1-7,14,23H,8-13,15H2.
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide?
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide has a molecular weight of 423.49 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 26535228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).