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

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Related Compounds

5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-2-fluorobenzamide
CID 137432454
5-chloro-4-[[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-N-ethylsulfonyl-2-fluorobenzamide
CID 122485944
N-cyclopropylsulfonyl-5-ethyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide
CID 137432458
N-cyclopropylsulfonyl-5-ethenyl-2-fluoro-4-[[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methyl]benzamide
CID 162153391
5-chloro-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-ethylsulfanyl-2-fluorobenzamide
CID 145131842
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 118110586
N-cyclopropylsulfonyl-5-ethenyl-2-fluoro-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]benzamide
CID 137432487
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 118353569
4-[[4-[(5-bromo-3-chloro-2-pyridinyl)oxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
CID 118120201
1-[(3R)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 135390239
4-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-5-ethyl-2-fluoro-N-methylsulfonylbenzamide
CID 122485888
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide
CID 118359733

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).