N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonimidoyl]benzenesulfonamide

C22H22Cl2F3N5O4S2 — CID 164863565

IUPACN-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonimidoyl]benzenesulfonamide
SMILESCCN=S(=O)(c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c(Cl)c[nH]c23)cc1)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C22H22Cl2F3N5O4S2/c1-2-29-37(34,32-11-9-31(10-12-32)21(33)22(25,26)27)14-3-5-15(6-4-14)38(35,36)30-18-8-7-16(23)19-17(24)13-28-20(18)19/h3-8,13,28,30H,2,9-12H2,1H3
InChIKeyHEOQNMHRSDPJLM-UHFFFAOYSA-N
MW612.48 g/mol
LogP4.74
Rot. Bonds6

About N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonimidoyl]benzenesulfonamide

N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonimidoyl]benzenesulfonamide (PubChem CID 164863565) has the molecular formula C22H22Cl2F3N5O4S2 and a molecular weight of 612.48 g/mol. Its IUPAC name is N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonimidoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonimidoyl]benzenesulfonamide
PubChem CID164863565
Molecular FormulaC22H22Cl2F3N5O4S2
Molecular Weight612.48 g/mol
Exact Mass611.04
IUPAC NameN-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonimidoyl]benzenesulfonamide
SMILESCCN=S(=O)(c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c(Cl)c[nH]c23)cc1)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C22H22Cl2F3N5O4S2/c1-2-29-37(34,32-11-9-31(10-12-32)21(33)22(25,26)27)14-3-5-15(6-4-14)38(35,36)30-18-8-7-16(23)19-17(24)13-28-20(18)19/h3-8,13,28,30H,2,9-12H2,1H3
InChIKeyHEOQNMHRSDPJLM-UHFFFAOYSA-N
XLogP4.74
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.48
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dichloro-1H-indol-7-yl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide
CID 164863841
N-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]phenyl]-N-propylacetamide
CID 164863909
4-N-(3,4-dichloro-1H-indol-7-yl)benzene-1,4-disulfonamide
CID 22228546
N-(3,4-dichloro-1H-indol-7-yl)-4-piperidin-1-ylsulfinylbenzenesulfonamide
CID 164863600
N-(3,4-dichloro-1H-indol-7-yl)-4-(1-methylpyrazol-4-yl)benzenesulfonamide
CID 164863639
methyl N-[2-chloro-4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]phenyl]carbamate
CID 164863691
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 108567599
N-(3,4-dichloro-1H-indol-7-yl)-4-[3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]oxetan-3-yl]benzenesulfinamide
CID 167241760
4-(4-aminocyclohexyl)oxy-N-(3,4-dichloro-1H-indol-7-yl)benzenesulfonamide
CID 164877468
N-(3,4-dichloro-1H-indol-7-yl)-4-[3-(triazol-1-yl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
CID 164863913
3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorobenzoic acid;ethane
CID 164877611
N-(3,4-dichloro-1H-indol-7-yl)-1-(2-hydroxyethyl)pyrazole-4-sulfonamide
CID 155193283

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonimidoyl]benzenesulfonamide?
The IUPAC name of N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonimidoyl]benzenesulfonamide (CID 164863565) is N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonimidoyl]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonimidoyl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonimidoyl]benzenesulfonamide is CCN=S(=O)(c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c(Cl)c[nH]c23)cc1)N1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonimidoyl]benzenesulfonamide?
The InChIKey is HEOQNMHRSDPJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F3N5O4S2/c1-2-29-37(34,32-11-9-31(10-12-32)21(33)22(25,26)27)14-3-5-15(6-4-14)38(35,36)30-18-8-7-16(23)19-17(24)13-28-20(18)19/h3-8,13,28,30H,2,9-12H2,1H3.
What are the key properties of N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonimidoyl]benzenesulfonamide?
N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonimidoyl]benzenesulfonamide has a molecular weight of 612.48 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonimidoyl]benzenesulfonamide is sourced from PubChem (CID 164863565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).