2,2,2-trichloro-1-[4-[5-[(5-fluoro-3-methyl-1H-indol-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]ethanone

C22H21Cl3FN3O4S — CID 175359434

IUPAC2,2,2-trichloro-1-[4-[5-[(5-fluoro-3-methyl-1H-indol-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(S(=O)(=O)c2[nH]c3ccc(F)cc3c2C)cc1N1CCN(C(=O)C(Cl)(Cl)Cl)CC1
InChIInChI=1S/C22H21Cl3FN3O4S/c1-13-16-11-14(26)3-5-17(16)27-20(13)34(31,32)15-4-6-19(33-2)18(12-15)28-7-9-29(10-8-28)21(30)22(23,24)25/h3-6,11-12,27H,7-10H2,1-2H3
InChIKeyNLPUGXLUWACDNJ-UHFFFAOYSA-N
MW548.85 g/mol
LogP4.48
Rot. Bonds4

About 2,2,2-trichloro-1-[4-[5-[(5-fluoro-3-methyl-1H-indol-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]ethanone

2,2,2-trichloro-1-[4-[5-[(5-fluoro-3-methyl-1H-indol-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]ethanone (PubChem CID 175359434) has the molecular formula C22H21Cl3FN3O4S and a molecular weight of 548.85 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[4-[5-[(5-fluoro-3-methyl-1H-indol-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-[4-[5-[(5-fluoro-3-methyl-1H-indol-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]ethanone
PubChem CID175359434
Molecular FormulaC22H21Cl3FN3O4S
Molecular Weight548.85 g/mol
Exact Mass547.03
IUPAC Name2,2,2-trichloro-1-[4-[5-[(5-fluoro-3-methyl-1H-indol-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(S(=O)(=O)c2[nH]c3ccc(F)cc3c2C)cc1N1CCN(C(=O)C(Cl)(Cl)Cl)CC1
InChIInChI=1S/C22H21Cl3FN3O4S/c1-13-16-11-14(26)3-5-17(16)27-20(13)34(31,32)15-4-6-19(33-2)18(12-15)28-7-9-29(10-8-28)21(30)22(23,24)25/h3-6,11-12,27H,7-10H2,1-2H3
InChIKeyNLPUGXLUWACDNJ-UHFFFAOYSA-N
XLogP4.48
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.85
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloro-1-[4-[5-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone
CID 122506154
2,2,2-trichloro-1-[4-[5-[3-[2-(dimethylamino)ethyl]-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone
CID 141378695
N-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide
CID 126511100
4-methoxy-N-[2-(5-methoxynaphthalen-1-yl)ethyl]-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide
CID 126511103
2,2,2-trifluoro-1-[4-[5-[6-fluoro-3-(methoxymethyl)indol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone
CID 122506174
2-(5-fluoro-1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 113209925
2-fluoro-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 122157838
(2-chloro-4-fluorophenyl)-[4-[2-methoxy-5-(oxetan-3-ylsulfonyl)phenyl]piperazin-1-yl]methanone
CID 170743943
1-(5-fluoro-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
CID 113208075
(2-chloro-4-fluorophenyl)-[4-[5-(cyclobutylmethylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone
CID 170744023
1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 166207818
1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone
CID 82533901

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-[4-[5-[(5-fluoro-3-methyl-1H-indol-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2,2,2-trichloro-1-[4-[5-[(5-fluoro-3-methyl-1H-indol-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]ethanone (CID 175359434) is 2,2,2-trichloro-1-[4-[5-[(5-fluoro-3-methyl-1H-indol-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-[4-[5-[(5-fluoro-3-methyl-1H-indol-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trichloro-1-[4-[5-[(5-fluoro-3-methyl-1H-indol-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]ethanone is COc1ccc(S(=O)(=O)c2[nH]c3ccc(F)cc3c2C)cc1N1CCN(C(=O)C(Cl)(Cl)Cl)CC1.
What is the InChIKey of 2,2,2-trichloro-1-[4-[5-[(5-fluoro-3-methyl-1H-indol-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]ethanone?
The InChIKey is NLPUGXLUWACDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3FN3O4S/c1-13-16-11-14(26)3-5-17(16)27-20(13)34(31,32)15-4-6-19(33-2)18(12-15)28-7-9-29(10-8-28)21(30)22(23,24)25/h3-6,11-12,27H,7-10H2,1-2H3.
What are the key properties of 2,2,2-trichloro-1-[4-[5-[(5-fluoro-3-methyl-1H-indol-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]ethanone?
2,2,2-trichloro-1-[4-[5-[(5-fluoro-3-methyl-1H-indol-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]ethanone has a molecular weight of 548.85 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[4-[5-[(5-fluoro-3-methyl-1H-indol-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 175359434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).