3,4-difluoro-N-[3-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide

C20H21F2N3O5S — CID 55851497

IUPAC3,4-difluoro-N-[3-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)N1CCN(C(=O)c2ccccc2O)CC1
InChIInChI=1S/C20H21F2N3O5S/c21-16-6-5-14(13-17(16)22)31(29,30)23-8-7-19(27)24-9-11-25(12-10-24)20(28)15-3-1-2-4-18(15)26/h1-6,13,23,26H,7-12H2
InChIKeyAZEMJAKSQDZPLU-UHFFFAOYSA-N
MW453.47 g/mol
LogP1.32
Rot. Bonds6

About 3,4-difluoro-N-[3-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide

3,4-difluoro-N-[3-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide (PubChem CID 55851497) has the molecular formula C20H21F2N3O5S and a molecular weight of 453.47 g/mol. Its IUPAC name is 3,4-difluoro-N-[3-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[3-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
PubChem CID55851497
Molecular FormulaC20H21F2N3O5S
Molecular Weight453.47 g/mol
Exact Mass453.12
IUPAC Name3,4-difluoro-N-[3-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)N1CCN(C(=O)c2ccccc2O)CC1
InChIInChI=1S/C20H21F2N3O5S/c21-16-6-5-14(13-17(16)22)31(29,30)23-8-7-19(27)24-9-11-25(12-10-24)20(28)15-3-1-2-4-18(15)26/h1-6,13,23,26H,7-12H2
InChIKeyAZEMJAKSQDZPLU-UHFFFAOYSA-N
XLogP1.32
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-difluoro-N-[3-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 38357337
4-acetyl-N-[3-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55850851
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide
CID 26535228
3,4-difluoro-N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropyl]benzenesulfonamide
CID 78785614
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
N-[3-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 55850858
3,4-difluoro-N-[3-[2-(2-hydroxybenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 27698576
3,4-difluoro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 24546937
3,4-difluoro-N-[3-oxo-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]benzenesulfonamide
CID 56551060
N-[3-(4-cyanopiperidin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide
CID 49063928
N-[3-(2,2-dimethylmorpholin-4-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide
CID 86981340

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[3-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[3-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide (CID 55851497) is 3,4-difluoro-N-[3-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[3-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[3-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide is O=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)N1CCN(C(=O)c2ccccc2O)CC1.
What is the InChIKey of 3,4-difluoro-N-[3-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is AZEMJAKSQDZPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O5S/c21-16-6-5-14(13-17(16)22)31(29,30)23-8-7-19(27)24-9-11-25(12-10-24)20(28)15-3-1-2-4-18(15)26/h1-6,13,23,26H,7-12H2.
What are the key properties of 3,4-difluoro-N-[3-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
3,4-difluoro-N-[3-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 453.47 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[3-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 55851497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).