1-(3-chlorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde

C21H17Cl4N3O4S — CID 118648029

IUPAC1-(3-chlorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde
SMILESO=Cc1cn(S(=O)(=O)c2cccc(Cl)c2)c2cccc(N3CCN(C(=O)C(Cl)(Cl)Cl)CC3)c12
InChIInChI=1S/C21H17Cl4N3O4S/c22-15-3-1-4-16(11-15)33(31,32)28-12-14(13-29)19-17(5-2-6-18(19)28)26-7-9-27(10-8-26)20(30)21(23,24)25/h1-6,11-13H,7-10H2
InChIKeyOXMPYKVMFUXLFU-UHFFFAOYSA-N
MW549.26 g/mol
LogP4.36
Rot. Bonds4

About 1-(3-chlorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde

1-(3-chlorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde (PubChem CID 118648029) has the molecular formula C21H17Cl4N3O4S and a molecular weight of 549.26 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde
PubChem CID118648029
Molecular FormulaC21H17Cl4N3O4S
Molecular Weight549.26 g/mol
Exact Mass546.97
IUPAC Name1-(3-chlorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde
SMILESO=Cc1cn(S(=O)(=O)c2cccc(Cl)c2)c2cccc(N3CCN(C(=O)C(Cl)(Cl)Cl)CC3)c12
InChIInChI=1S/C21H17Cl4N3O4S/c22-15-3-1-4-16(11-15)33(31,32)28-12-14(13-29)19-17(5-2-6-18(19)28)26-7-9-27(10-8-26)20(30)21(23,24)25/h1-6,11-13H,7-10H2
InChIKeyOXMPYKVMFUXLFU-UHFFFAOYSA-N
XLogP4.36
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.26
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde
CID 118648097
1-(3-chlorophenyl)sulfonyl-4-iodoindole-3-carbaldehyde
CID 170556024
2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 4196573
1-[4-[1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trichloroethanone
CID 126740581
3-(3-chlorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene
CID 25073427
2,2,2-trichloro-1-[4-[4-[6-chloro-3-(difluoromethyl)indol-1-yl]sulfonyl-1-methoxynaphthalen-2-yl]piperazin-1-yl]ethanone
CID 122506147
tert-butyl 4-[1-(3-bromophenyl)sulfonyl-3-formylindol-5-yl]piperazine-1-carboxylate
CID 118648052
1-(benzenesulfonyl)-4-iodoindole-3-carbaldehyde
CID 170556036
1-(3-bromophenyl)sulfonyl-4-(1-tert-butylpiperidin-4-yl)indole-3-carbaldehyde
CID 160831634
3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole
CID 126754890
tert-butyl 4-[[1-(3-chlorophenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylate
CID 25221710
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 35025394

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde?
The IUPAC name of 1-(3-chlorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde (CID 118648029) is 1-(3-chlorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde.
What is the SMILES notation for 1-(3-chlorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde?
The canonical SMILES for 1-(3-chlorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde is O=Cc1cn(S(=O)(=O)c2cccc(Cl)c2)c2cccc(N3CCN(C(=O)C(Cl)(Cl)Cl)CC3)c12.
What is the InChIKey of 1-(3-chlorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde?
The InChIKey is OXMPYKVMFUXLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl4N3O4S/c22-15-3-1-4-16(11-15)33(31,32)28-12-14(13-29)19-17(5-2-6-18(19)28)26-7-9-27(10-8-26)20(30)21(23,24)25/h1-6,11-13H,7-10H2.
What are the key properties of 1-(3-chlorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde?
1-(3-chlorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde has a molecular weight of 549.26 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde is sourced from PubChem (CID 118648029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).