4-chloro-2-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

C13H17ClFN3O3S — CID 119967488

IUPAC4-chloro-2-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C13H17ClFN3O3S/c1-17(9-13(19)18-6-4-16-5-7-18)22(20,21)12-3-2-10(14)8-11(12)15/h2-3,8,16H,4-7,9H2,1H3
InChIKeyPHNSMTXZBLAFNL-UHFFFAOYSA-N
MW349.82 g/mol
LogP0.53
Rot. Bonds4

About 4-chloro-2-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

4-chloro-2-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (PubChem CID 119967488) has the molecular formula C13H17ClFN3O3S and a molecular weight of 349.82 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
PubChem CID119967488
Molecular FormulaC13H17ClFN3O3S
Molecular Weight349.82 g/mol
Exact Mass349.07
IUPAC Name4-chloro-2-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C13H17ClFN3O3S/c1-17(9-13(19)18-6-4-16-5-7-18)22(20,21)12-3-2-10(14)8-11(12)15/h2-3,8,16H,4-7,9H2,1H3
InChIKeyPHNSMTXZBLAFNL-UHFFFAOYSA-N
XLogP0.53
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,4-trifluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 120707682
2-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 61018551
3-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 61018552
2-bromo-4-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967511
3,5-dichloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 119967371
2,3-dichloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967368
2,4,6-trifluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 119967473
2,6-difluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967328
4-bromo-2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 116528243
5-bromo-4-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)thiophene-2-sulfonamide
CID 80577583
5-bromo-N,2-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967382
5-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)thiophene-2-sulfonamide;hydrochloride
CID 119401193

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-2-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (CID 119967488) is 4-chloro-2-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-2-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is CN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-2-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The InChIKey is PHNSMTXZBLAFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O3S/c1-17(9-13(19)18-6-4-16-5-7-18)22(20,21)12-3-2-10(14)8-11(12)15/h2-3,8,16H,4-7,9H2,1H3.
What are the key properties of 4-chloro-2-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
4-chloro-2-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide has a molecular weight of 349.82 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 119967488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).