5-chloro-4-[[4-(2-chloro-4-fluoro-3-methylphenyl)piperazin-1-yl]methyl]-N-cyclopropylsulfonyl-2-fluorobenzamide

C22H23Cl2F2N3O3S — CID 137432431

IUPAC5-chloro-4-[[4-(2-chloro-4-fluoro-3-methylphenyl)piperazin-1-yl]methyl]-N-cyclopropylsulfonyl-2-fluorobenzamide
SMILESCc1c(F)ccc(N2CCN(Cc3cc(F)c(C(=O)NS(=O)(=O)C4CC4)cc3Cl)CC2)c1Cl
InChIInChI=1S/C22H23Cl2F2N3O3S/c1-13-18(25)4-5-20(21(13)24)29-8-6-28(7-9-29)12-14-10-19(26)16(11-17(14)23)22(30)27-33(31,32)15-2-3-15/h4-5,10-11,15H,2-3,6-9,12H2,1H3,(H,27,30)
InChIKeyKNXTWGDCTUUQSI-UHFFFAOYSA-N
MW518.41 g/mol
LogP4.12
Rot. Bonds6

About 5-chloro-4-[[4-(2-chloro-4-fluoro-3-methylphenyl)piperazin-1-yl]methyl]-N-cyclopropylsulfonyl-2-fluorobenzamide

5-chloro-4-[[4-(2-chloro-4-fluoro-3-methylphenyl)piperazin-1-yl]methyl]-N-cyclopropylsulfonyl-2-fluorobenzamide (PubChem CID 137432431) has the molecular formula C22H23Cl2F2N3O3S and a molecular weight of 518.41 g/mol. Its IUPAC name is 5-chloro-4-[[4-(2-chloro-4-fluoro-3-methylphenyl)piperazin-1-yl]methyl]-N-cyclopropylsulfonyl-2-fluorobenzamide.

Molecular Properties

Compound Name5-chloro-4-[[4-(2-chloro-4-fluoro-3-methylphenyl)piperazin-1-yl]methyl]-N-cyclopropylsulfonyl-2-fluorobenzamide
PubChem CID137432431
Molecular FormulaC22H23Cl2F2N3O3S
Molecular Weight518.41 g/mol
Exact Mass517.08
IUPAC Name5-chloro-4-[[4-(2-chloro-4-fluoro-3-methylphenyl)piperazin-1-yl]methyl]-N-cyclopropylsulfonyl-2-fluorobenzamide
SMILESCc1c(F)ccc(N2CCN(Cc3cc(F)c(C(=O)NS(=O)(=O)C4CC4)cc3Cl)CC2)c1Cl
InChIInChI=1S/C22H23Cl2F2N3O3S/c1-13-18(25)4-5-20(21(13)24)29-8-6-28(7-9-29)12-14-10-19(26)16(11-17(14)23)22(30)27-33(31,32)15-2-3-15/h4-5,10-11,15H,2-3,6-9,12H2,1H3,(H,27,30)
InChIKeyKNXTWGDCTUUQSI-UHFFFAOYSA-N
XLogP4.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-chloro-4-[[4-(2-chloro-4-fluoro-3-methylphenyl)piperazin-1-yl]methyl]-N-cyclopropylsulfonyl-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[4-(2-chloro-4-fluoro-3-methylphenyl)piperazin-1-yl]methyl]-N-cyclopropylsulfonyl-2-fluorobenzamide?
The IUPAC name of 5-chloro-4-[[4-(2-chloro-4-fluoro-3-methylphenyl)piperazin-1-yl]methyl]-N-cyclopropylsulfonyl-2-fluorobenzamide (CID 137432431) is 5-chloro-4-[[4-(2-chloro-4-fluoro-3-methylphenyl)piperazin-1-yl]methyl]-N-cyclopropylsulfonyl-2-fluorobenzamide.
What is the SMILES notation for 5-chloro-4-[[4-(2-chloro-4-fluoro-3-methylphenyl)piperazin-1-yl]methyl]-N-cyclopropylsulfonyl-2-fluorobenzamide?
The canonical SMILES for 5-chloro-4-[[4-(2-chloro-4-fluoro-3-methylphenyl)piperazin-1-yl]methyl]-N-cyclopropylsulfonyl-2-fluorobenzamide is Cc1c(F)ccc(N2CCN(Cc3cc(F)c(C(=O)NS(=O)(=O)C4CC4)cc3Cl)CC2)c1Cl.
What is the InChIKey of 5-chloro-4-[[4-(2-chloro-4-fluoro-3-methylphenyl)piperazin-1-yl]methyl]-N-cyclopropylsulfonyl-2-fluorobenzamide?
The InChIKey is KNXTWGDCTUUQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2F2N3O3S/c1-13-18(25)4-5-20(21(13)24)29-8-6-28(7-9-29)12-14-10-19(26)16(11-17(14)23)22(30)27-33(31,32)15-2-3-15/h4-5,10-11,15H,2-3,6-9,12H2,1H3,(H,27,30).
What are the key properties of 5-chloro-4-[[4-(2-chloro-4-fluoro-3-methylphenyl)piperazin-1-yl]methyl]-N-cyclopropylsulfonyl-2-fluorobenzamide?
5-chloro-4-[[4-(2-chloro-4-fluoro-3-methylphenyl)piperazin-1-yl]methyl]-N-cyclopropylsulfonyl-2-fluorobenzamide has a molecular weight of 518.41 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[4-(2-chloro-4-fluoro-3-methylphenyl)piperazin-1-yl]methyl]-N-cyclopropylsulfonyl-2-fluorobenzamide is sourced from PubChem (CID 137432431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).