N-(2-chlorophenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluorobenzamide

C25H25ClFN3O3S — CID 3689796

IUPACN-(2-chlorophenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluorobenzamide
SMILESCc1cccc(N2CCN(S(=O)(=O)c3cc(C(=O)Nc4ccccc4Cl)ccc3F)CC2)c1C
InChIInChI=1S/C25H25ClFN3O3S/c1-17-6-5-9-23(18(17)2)29-12-14-30(15-13-29)34(32,33)24-16-19(10-11-21(24)27)25(31)28-22-8-4-3-7-20(22)26/h3-11,16H,12-15H2,1-2H3,(H,28,31)
InChIKeyJSFJIXJEQRBVDU-UHFFFAOYSA-N
MW502.01 g/mol
LogP4.86
Rot. Bonds5

About N-(2-chlorophenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluorobenzamide

N-(2-chlorophenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluorobenzamide (PubChem CID 3689796) has the molecular formula C25H25ClFN3O3S and a molecular weight of 502.01 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluorobenzamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluorobenzamide
PubChem CID3689796
Molecular FormulaC25H25ClFN3O3S
Molecular Weight502.01 g/mol
Exact Mass501.13
IUPAC NameN-(2-chlorophenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluorobenzamide
SMILESCc1cccc(N2CCN(S(=O)(=O)c3cc(C(=O)Nc4ccccc4Cl)ccc3F)CC2)c1C
InChIInChI=1S/C25H25ClFN3O3S/c1-17-6-5-9-23(18(17)2)29-12-14-30(15-13-29)34(32,33)24-16-19(10-11-21(24)27)25(31)28-22-8-4-3-7-20(22)26/h3-11,16H,12-15H2,1-2H3,(H,28,31)
InChIKeyJSFJIXJEQRBVDU-UHFFFAOYSA-N
XLogP4.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.01
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluorobenzamide?
The IUPAC name of N-(2-chlorophenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluorobenzamide (CID 3689796) is N-(2-chlorophenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluorobenzamide.
What is the SMILES notation for N-(2-chlorophenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluorobenzamide?
The canonical SMILES for N-(2-chlorophenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluorobenzamide is Cc1cccc(N2CCN(S(=O)(=O)c3cc(C(=O)Nc4ccccc4Cl)ccc3F)CC2)c1C.
What is the InChIKey of N-(2-chlorophenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluorobenzamide?
The InChIKey is JSFJIXJEQRBVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O3S/c1-17-6-5-9-23(18(17)2)29-12-14-30(15-13-29)34(32,33)24-16-19(10-11-21(24)27)25(31)28-22-8-4-3-7-20(22)26/h3-11,16H,12-15H2,1-2H3,(H,28,31).
What are the key properties of N-(2-chlorophenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluorobenzamide?
N-(2-chlorophenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluorobenzamide has a molecular weight of 502.01 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluorobenzamide is sourced from PubChem (CID 3689796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).