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

C20H16Cl2F4N4O3S2 — CID 164863472

IUPACN-(3,4-dichloro-1H-indol-7-yl)-3-fluoro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfinamide
SMILESO=C(N1CCN(S(=O)c2ccc(S(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)cc2F)CC1)C(F)(F)F
InChIInChI=1S/C20H16Cl2F4N4O3S2/c21-12-2-3-15(18-17(12)13(22)10-27-18)28-34(32)11-1-4-16(14(23)9-11)35(33)30-7-5-29(6-8-30)19(31)20(24,25)26/h1-4,9-10,27-28H,5-8H2
InChIKeyABEOOJIHHRGBEA-UHFFFAOYSA-N
MW571.41 g/mol
LogP4.48
Rot. Bonds5

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

N-(3,4-dichloro-1H-indol-7-yl)-3-fluoro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfinamide (PubChem CID 164863472) has the molecular formula C20H16Cl2F4N4O3S2 and a molecular weight of 571.41 g/mol. Its IUPAC name is N-(3,4-dichloro-1H-indol-7-yl)-3-fluoro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfinamide.

Molecular Properties

Compound NameN-(3,4-dichloro-1H-indol-7-yl)-3-fluoro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfinamide
PubChem CID164863472
Molecular FormulaC20H16Cl2F4N4O3S2
Molecular Weight571.41 g/mol
Exact Mass570.00
IUPAC NameN-(3,4-dichloro-1H-indol-7-yl)-3-fluoro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfinamide
SMILESO=C(N1CCN(S(=O)c2ccc(S(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)cc2F)CC1)C(F)(F)F
InChIInChI=1S/C20H16Cl2F4N4O3S2/c21-12-2-3-15(18-17(12)13(22)10-27-18)28-34(32)11-1-4-16(14(23)9-11)35(33)30-7-5-29(6-8-30)19(31)20(24,25)26/h1-4,9-10,27-28H,5-8H2
InChIKeyABEOOJIHHRGBEA-UHFFFAOYSA-N
XLogP4.48
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.41
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
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
1-[(2-chloro-4-fluorophenyl)methyl]-4-(1H-indol-7-yl)piperazine-2,3-dione
CID 49838527
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
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
3-cyano-N-(3,4-dichloro-1H-indol-7-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 164863458
1-[4-[1-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]cyclopropyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 164863464
N-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]phenyl]-N-propyl-1-(2,2,2-trifluoroacetyl)piperidine-4-sulfonamide
CID 164863477

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichloro-1H-indol-7-yl)-3-fluoro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfinamide?
The IUPAC name of N-(3,4-dichloro-1H-indol-7-yl)-3-fluoro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfinamide (CID 164863472) is N-(3,4-dichloro-1H-indol-7-yl)-3-fluoro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfinamide.
What is the SMILES notation for N-(3,4-dichloro-1H-indol-7-yl)-3-fluoro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfinamide?
The canonical SMILES for N-(3,4-dichloro-1H-indol-7-yl)-3-fluoro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfinamide is O=C(N1CCN(S(=O)c2ccc(S(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)cc2F)CC1)C(F)(F)F.
What is the InChIKey of N-(3,4-dichloro-1H-indol-7-yl)-3-fluoro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfinamide?
The InChIKey is ABEOOJIHHRGBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F4N4O3S2/c21-12-2-3-15(18-17(12)13(22)10-27-18)28-34(32)11-1-4-16(14(23)9-11)35(33)30-7-5-29(6-8-30)19(31)20(24,25)26/h1-4,9-10,27-28H,5-8H2.
What are the key properties of N-(3,4-dichloro-1H-indol-7-yl)-3-fluoro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfinamide?
N-(3,4-dichloro-1H-indol-7-yl)-3-fluoro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfinamide has a molecular weight of 571.41 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichloro-1H-indol-7-yl)-3-fluoro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfinamide is sourced from PubChem (CID 164863472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).