acetic acid;5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate

C24H29Cl2FN3O7S2- — CID 158836800

IUPACacetic acid;5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate
SMILESCC(=O)O.CS(=O)[O-].NC(=O)c1cc(C2CC2)c(CN2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C21H22Cl2FN3O3S.C2H4O2.CH4O2S/c22-15-8-16(23)10-17(9-15)31(29,30)27-5-3-26(4-6-27)12-14-7-20(24)19(21(25)28)11-18(14)13-1-2-13;1-2(3)4;1-4(2)3/h7-11,13H,1-6,12H2,(H2,25,28);1H3,(H,3,4);1H3,(H,2,3)/p-1
InChIKeyZXGAZGAAKIZNAE-UHFFFAOYSA-M
MW625.55 g/mol
LogP3.20
Rot. Bonds6

About acetic acid;5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate

acetic acid;5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate (PubChem CID 158836800) has the molecular formula C24H29Cl2FN3O7S2- and a molecular weight of 625.55 g/mol. Its IUPAC name is acetic acid;5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate.

Molecular Properties

Compound Nameacetic acid;5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate
PubChem CID158836800
Molecular FormulaC24H29Cl2FN3O7S2-
Molecular Weight625.55 g/mol
Exact Mass624.08
IUPAC Nameacetic acid;5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate
SMILESCC(=O)O.CS(=O)[O-].NC(=O)c1cc(C2CC2)c(CN2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C21H22Cl2FN3O3S.C2H4O2.CH4O2S/c22-15-8-16(23)10-17(9-15)31(29,30)27-5-3-26(4-6-27)12-14-7-20(24)19(21(25)28)11-18(14)13-1-2-13;1-2(3)4;1-4(2)3/h7-11,13H,1-6,12H2,(H2,25,28);1H3,(H,3,4);1H3,(H,2,3)/p-1
InChIKeyZXGAZGAAKIZNAE-UHFFFAOYSA-M
XLogP3.20
TPSA161.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

5-cyclopropyl-4-[[(3S)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate
CID 157195862
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 118110586
5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 146462015
5-cyclopropyl-4-[[(3R)-4-[(1S)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide
CID 118120457
bis(4-[[4-(3-chloro-2-fluoro-5-methylphenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide);cyclopropanesulfinate;5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide;bis(5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzamide);bis(5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzamide);methanesulfinate
CID 159136887
cyclopropanesulfinate;5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide
CID 169426454
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 118353569
acetic acid;4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate
CID 159248175
acetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide
CID 162329191
5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]benzamide
CID 118120359
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide
CID 118120750
1-(4-chlorophenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17366247

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate?
The IUPAC name of acetic acid;5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate (CID 158836800) is acetic acid;5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate.
What is the SMILES notation for acetic acid;5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate?
The canonical SMILES for acetic acid;5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate is CC(=O)O.CS(=O)[O-].NC(=O)c1cc(C2CC2)c(CN2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of acetic acid;5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate?
The InChIKey is ZXGAZGAAKIZNAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22Cl2FN3O3S.C2H4O2.CH4O2S/c22-15-8-16(23)10-17(9-15)31(29,30)27-5-3-26(4-6-27)12-14-7-20(24)19(21(25)28)11-18(14)13-1-2-13;1-2(3)4;1-4(2)3/h7-11,13H,1-6,12H2,(H2,25,28);1H3,(H,3,4);1H3,(H,2,3)/p-1.
What are the key properties of acetic acid;5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate?
acetic acid;5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate has a molecular weight of 625.55 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate is sourced from PubChem (CID 158836800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).