N-(3,4-dichloro-1H-indol-7-yl)-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide

C20H17Cl2F3N4O5S2 — CID 164863502

IUPACN-(3,4-dichloro-1H-indol-7-yl)-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide
SMILESO=C(N1CCN(S(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)c2)CC1)C(F)(F)F
InChIInChI=1S/C20H17Cl2F3N4O5S2/c21-14-4-5-16(18-17(14)15(22)11-26-18)27-35(31,32)12-2-1-3-13(10-12)36(33,34)29-8-6-28(7-9-29)19(30)20(23,24)25/h1-5,10-11,26-27H,6-9H2
InChIKeyWQUUZNMOWLOXFN-UHFFFAOYSA-N
MW585.41 g/mol
LogP3.67
Rot. Bonds5

About N-(3,4-dichloro-1H-indol-7-yl)-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide

N-(3,4-dichloro-1H-indol-7-yl)-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 164863502) has the molecular formula C20H17Cl2F3N4O5S2 and a molecular weight of 585.41 g/mol. Its IUPAC name is N-(3,4-dichloro-1H-indol-7-yl)-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dichloro-1H-indol-7-yl)-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide
PubChem CID164863502
Molecular FormulaC20H17Cl2F3N4O5S2
Molecular Weight585.41 g/mol
Exact Mass584.00
IUPAC NameN-(3,4-dichloro-1H-indol-7-yl)-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide
SMILESO=C(N1CCN(S(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)c2)CC1)C(F)(F)F
InChIInChI=1S/C20H17Cl2F3N4O5S2/c21-14-4-5-16(18-17(14)15(22)11-26-18)27-35(31,32)12-2-1-3-13(10-12)36(33,34)29-8-6-28(7-9-29)19(30)20(23,24)25/h1-5,10-11,26-27H,6-9H2
InChIKeyWQUUZNMOWLOXFN-UHFFFAOYSA-N
XLogP3.67
TPSA119.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.41
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-Amino-n-(3,4-dichloro-1h-indol-7-yl)benzenesulfonamide
CID 12043151
4-Chloro-N-(4-chloro-1H-indol-7-yl)benzenesulfonamide
CID 44273585
4-Cyano-N-(3,4-dichloro-1H-indol-7-yl)benzenesulfonamide
CID 44273589
3-cyano-N-(3,4-dichloro-1H-indol-7-yl)benzenesulfonamide
CID 164863478
N-(3,4-dichloro-1H-indol-7-yl)-1-fluoronaphthalene-2-sulfonamide
CID 168199833
N-(3,4-dichloro-1H-indol-7-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 175664445
N-(3-chloro-1H-indol-7-yl)-4-(trifluoromethylsulfonylamino)benzenesulfonamide
CID 22228577
N-(4-chloro-2,5-difluorophenyl)-8-oxo-1,9-dihydropyrrolo[3,2-h]quinoline-3-sulfonamide
CID 135187022
N-(4-chloro-2-fluorophenyl)-8-oxo-1,9-dihydropyrrolo[3,2-h]quinoline-3-sulfonamide
CID 142393388
5-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1H-indole
CID 156252502
N-(3,4-dichloro-1H-indol-7-yl)-4-[N-ethyl-S-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonimidoyl]benzenesulfonamide
CID 164863435
1-[4-[S-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]-N-ethylsulfinimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 164863443

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichloro-1H-indol-7-yl)-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N-(3,4-dichloro-1H-indol-7-yl)-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide (CID 164863502) is N-(3,4-dichloro-1H-indol-7-yl)-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-(3,4-dichloro-1H-indol-7-yl)-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-(3,4-dichloro-1H-indol-7-yl)-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide is O=C(N1CCN(S(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)c2)CC1)C(F)(F)F.
What is the InChIKey of N-(3,4-dichloro-1H-indol-7-yl)-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is WQUUZNMOWLOXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3N4O5S2/c21-14-4-5-16(18-17(14)15(22)11-26-18)27-35(31,32)12-2-1-3-13(10-12)36(33,34)29-8-6-28(7-9-29)19(30)20(23,24)25/h1-5,10-11,26-27H,6-9H2.
What are the key properties of N-(3,4-dichloro-1H-indol-7-yl)-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide?
N-(3,4-dichloro-1H-indol-7-yl)-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 585.41 g/mol, XLogP of 3.67, 5 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)-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 164863502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).