5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2,4-dichloro-N-(2-fluorophenyl)benzenesulfonamide

C25H22Cl2FN3O5S — CID 2335873

IUPAC5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2,4-dichloro-N-(2-fluorophenyl)benzenesulfonamide
SMILESO=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(Cl)cc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H22Cl2FN3O5S/c26-18-13-19(27)24(37(33,34)29-21-4-2-1-3-20(21)28)12-17(18)25(32)31-9-7-30(8-10-31)14-16-5-6-22-23(11-16)36-15-35-22/h1-6,11-13,29H,7-10,14-15H2
InChIKeyMFGQPUXXKLPUAJ-UHFFFAOYSA-N
MW566.44 g/mol
LogP4.62
Rot. Bonds6

About 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2,4-dichloro-N-(2-fluorophenyl)benzenesulfonamide

5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2,4-dichloro-N-(2-fluorophenyl)benzenesulfonamide (PubChem CID 2335873) has the molecular formula C25H22Cl2FN3O5S and a molecular weight of 566.44 g/mol. Its IUPAC name is 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2,4-dichloro-N-(2-fluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2,4-dichloro-N-(2-fluorophenyl)benzenesulfonamide
PubChem CID2335873
Molecular FormulaC25H22Cl2FN3O5S
Molecular Weight566.44 g/mol
Exact Mass565.06
IUPAC Name5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2,4-dichloro-N-(2-fluorophenyl)benzenesulfonamide
SMILESO=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(Cl)cc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H22Cl2FN3O5S/c26-18-13-19(27)24(37(33,34)29-21-4-2-1-3-20(21)28)12-17(18)25(32)31-9-7-30(8-10-31)14-16-5-6-22-23(11-16)36-15-35-22/h1-6,11-13,29H,7-10,14-15H2
InChIKeyMFGQPUXXKLPUAJ-UHFFFAOYSA-N
XLogP4.62
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.44
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2,4-dichloro-N-(2-fluorophenyl)benzenesulfonamide with MolForge

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Related Compounds

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-5-chlorothiophene-2-sulfonamide
CID 2333559
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chloro-N-(2,3-dimethylphenyl)benzenesulfonamide
CID 126415647
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)-2-oxoacetamide
CID 44892087
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-chloro-N,N-dimethylbenzenesulfonamide
CID 2427761
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 2361184
(2,5-dichlorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methanone
CID 31637203
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chlorophenyl]-4-methylbenzenesulfonamide
CID 43915886
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17368579
3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 29465366
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 2474731
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
CID 110823542
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 2231075

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2,4-dichloro-N-(2-fluorophenyl)benzenesulfonamide?
The IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2,4-dichloro-N-(2-fluorophenyl)benzenesulfonamide (CID 2335873) is 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2,4-dichloro-N-(2-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2,4-dichloro-N-(2-fluorophenyl)benzenesulfonamide?
The canonical SMILES for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2,4-dichloro-N-(2-fluorophenyl)benzenesulfonamide is O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(Cl)cc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2,4-dichloro-N-(2-fluorophenyl)benzenesulfonamide?
The InChIKey is MFGQPUXXKLPUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2FN3O5S/c26-18-13-19(27)24(37(33,34)29-21-4-2-1-3-20(21)28)12-17(18)25(32)31-9-7-30(8-10-31)14-16-5-6-22-23(11-16)36-15-35-22/h1-6,11-13,29H,7-10,14-15H2.
What are the key properties of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2,4-dichloro-N-(2-fluorophenyl)benzenesulfonamide?
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2,4-dichloro-N-(2-fluorophenyl)benzenesulfonamide has a molecular weight of 566.44 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2,4-dichloro-N-(2-fluorophenyl)benzenesulfonamide is sourced from PubChem (CID 2335873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).