3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide

C21H25ClFN3O3S — CID 46523841

IUPAC3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1cccc(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c1
InChIInChI=1S/C21H25ClFN3O3S/c1-15(2)24-30(28,29)17-6-3-5-16(13-17)21(27)26-11-9-25(10-12-26)14-18-19(22)7-4-8-20(18)23/h3-8,13,15,24H,9-12,14H2,1-2H3
InChIKeyKESJAUJFSBYYPG-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.12
Rot. Bonds6

About 3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide

3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 46523841) has the molecular formula C21H25ClFN3O3S and a molecular weight of 453.97 g/mol. Its IUPAC name is 3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID46523841
Molecular FormulaC21H25ClFN3O3S
Molecular Weight453.97 g/mol
Exact Mass453.13
IUPAC Name3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1cccc(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c1
InChIInChI=1S/C21H25ClFN3O3S/c1-15(2)24-30(28,29)17-6-3-5-16(13-17)21(27)26-11-9-25(10-12-26)14-18-19(22)7-4-8-20(18)23/h3-8,13,15,24H,9-12,14H2,1-2H3
InChIKeyKESJAUJFSBYYPG-UHFFFAOYSA-N
XLogP3.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 46510071
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 19329498
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 9440777
3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 29465366
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 19329449
3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 31114867
N-[2-(2-fluorophenyl)ethyl]-1-[3-(propan-2-ylsulfamoyl)benzoyl]piperidine-4-carboxamide
CID 55779272
N-(2-fluorophenyl)-3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 24660896
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 34821856
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 19473143
3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55821932
3-[4-[4-(2-methylpropyl)benzoyl]piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 46467008

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide (CID 46523841) is 3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1cccc(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c1.
What is the InChIKey of 3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is KESJAUJFSBYYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O3S/c1-15(2)24-30(28,29)17-6-3-5-16(13-17)21(27)26-11-9-25(10-12-26)14-18-19(22)7-4-8-20(18)23/h3-8,13,15,24H,9-12,14H2,1-2H3.
What are the key properties of 3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide?
3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 453.97 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 46523841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).