N-(2,4-dichlorophenyl)-2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide

C24H22Cl2FN3O4S — CID 6616787

IUPACN-(2,4-dichlorophenyl)-2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc(F)c(C(=O)Nc4ccc(Cl)cc4Cl)c3)CC2)cc1
InChIInChI=1S/C24H22Cl2FN3O4S/c1-34-18-5-3-17(4-6-18)29-10-12-30(13-11-29)35(32,33)19-7-8-22(27)20(15-19)24(31)28-23-9-2-16(25)14-21(23)26/h2-9,14-15H,10-13H2,1H3,(H,28,31)
InChIKeyTWMMBYKRXFWNFZ-UHFFFAOYSA-N
MW538.43 g/mol
LogP4.90
Rot. Bonds6

About N-(2,4-dichlorophenyl)-2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide

N-(2,4-dichlorophenyl)-2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide (PubChem CID 6616787) has the molecular formula C24H22Cl2FN3O4S and a molecular weight of 538.43 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide
PubChem CID6616787
Molecular FormulaC24H22Cl2FN3O4S
Molecular Weight538.43 g/mol
Exact Mass537.07
IUPAC NameN-(2,4-dichlorophenyl)-2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc(F)c(C(=O)Nc4ccc(Cl)cc4Cl)c3)CC2)cc1
InChIInChI=1S/C24H22Cl2FN3O4S/c1-34-18-5-3-17(4-6-18)29-10-12-30(13-11-29)35(32,33)19-7-8-22(27)20(15-19)24(31)28-23-9-2-16(25)14-21(23)26/h2-9,14-15H,10-13H2,1H3,(H,28,31)
InChIKeyTWMMBYKRXFWNFZ-UHFFFAOYSA-N
XLogP4.90
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.43
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide
CID 3585654
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756264
5-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,5-dimethoxyphenyl)-2-fluorobenzamide
CID 3585921
5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,6-dimethylphenyl)-2-fluorobenzamide
CID 4088835
1-(4-chlorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1160819
N-(2,4-dichlorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2-fluorobenzamide
CID 3589301
N-(2,5-dimethoxyphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide
CID 6616855
N-[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-2-methylsulfanylphenyl]acetamide
CID 100710035
N-(3-chloro-2-methylphenyl)-2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide
CID 4068447
5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(3,4-dichlorophenyl)-2-fluorobenzamide
CID 4179172
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 2478081
N-(2,4-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2655419

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(2,4-dichlorophenyl)-2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide (CID 6616787) is N-(2,4-dichlorophenyl)-2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide is COc1ccc(N2CCN(S(=O)(=O)c3ccc(F)c(C(=O)Nc4ccc(Cl)cc4Cl)c3)CC2)cc1.
What is the InChIKey of N-(2,4-dichlorophenyl)-2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide?
The InChIKey is TWMMBYKRXFWNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FN3O4S/c1-34-18-5-3-17(4-6-18)29-10-12-30(13-11-29)35(32,33)19-7-8-22(27)20(15-19)24(31)28-23-9-2-16(25)14-21(23)26/h2-9,14-15H,10-13H2,1H3,(H,28,31).
What are the key properties of N-(2,4-dichlorophenyl)-2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide?
N-(2,4-dichlorophenyl)-2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide has a molecular weight of 538.43 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 6616787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).