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

C16H21F2N3O5S — CID 55820617

IUPAC3,4-difluoro-N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCOCC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H21F2N3O5S/c1-26-11-16(23)21-8-6-20(7-9-21)15(22)4-5-19-27(24,25)12-2-3-13(17)14(18)10-12/h2-3,10,19H,4-9,11H2,1H3
InChIKeyHHXVVUMRWMCEIQ-UHFFFAOYSA-N
MW405.42 g/mol
LogP-0.05
Rot. Bonds7

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

3,4-difluoro-N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide (PubChem CID 55820617) has the molecular formula C16H21F2N3O5S and a molecular weight of 405.42 g/mol. Its IUPAC name is 3,4-difluoro-N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
PubChem CID55820617
Molecular FormulaC16H21F2N3O5S
Molecular Weight405.42 g/mol
Exact Mass405.12
IUPAC Name3,4-difluoro-N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCOCC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H21F2N3O5S/c1-26-11-16(23)21-8-6-20(7-9-21)15(22)4-5-19-27(24,25)12-2-3-13(17)14(18)10-12/h2-3,10,19H,4-9,11H2,1H3
InChIKeyHHXVVUMRWMCEIQ-UHFFFAOYSA-N
XLogP-0.05
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-difluoro-N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropyl]benzenesulfonamide
CID 78785614
3,4-difluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
CID 24539431
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide
CID 26535228
3,4-difluoro-N-[3-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55851497
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
3,4-difluoro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 24546937
N-[3-(2,2-dimethylmorpholin-4-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide
CID 86981340
3,4-difluoro-N-[3-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 38357337
3,4-difluoro-N-[3-oxo-3-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]benzenesulfonamide
CID 42281256
3-[(3,4-difluorophenyl)sulfonylamino]-N-ethylpropanamide
CID 47101447
N-[3-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
CID 49071768

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide (CID 55820617) is 3,4-difluoro-N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide is COCC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 3,4-difluoro-N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is HHXVVUMRWMCEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O5S/c1-26-11-16(23)21-8-6-20(7-9-21)15(22)4-5-19-27(24,25)12-2-3-13(17)14(18)10-12/h2-3,10,19H,4-9,11H2,1H3.
What are the key properties of 3,4-difluoro-N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
3,4-difluoro-N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 405.42 g/mol, XLogP of -0.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 55820617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).