4-N-(3,4-dichloro-1H-indol-7-yl)-1-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzene-1,4-disulfonamide

C21H19Cl2F3N4O5S2 — CID 164863507

IUPAC4-N-(3,4-dichloro-1H-indol-7-yl)-1-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzene-1,4-disulfonamide
SMILESO=C(N1CCC(NS(=O)(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)cc2)CC1)C(F)(F)F
InChIInChI=1S/C21H19Cl2F3N4O5S2/c22-15-5-6-17(19-18(15)16(23)11-27-19)29-37(34,35)14-3-1-13(2-4-14)36(32,33)28-12-7-9-30(10-8-12)20(31)21(24,25)26/h1-6,11-12,27-29H,7-10H2
InChIKeyKDOPAQSUTCPYBH-UHFFFAOYSA-N
MW599.44 g/mol
LogP4.11
Rot. Bonds6

About 4-N-(3,4-dichloro-1H-indol-7-yl)-1-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzene-1,4-disulfonamide

4-N-(3,4-dichloro-1H-indol-7-yl)-1-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzene-1,4-disulfonamide (PubChem CID 164863507) has the molecular formula C21H19Cl2F3N4O5S2 and a molecular weight of 599.44 g/mol. Its IUPAC name is 4-N-(3,4-dichloro-1H-indol-7-yl)-1-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-(3,4-dichloro-1H-indol-7-yl)-1-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzene-1,4-disulfonamide
PubChem CID164863507
Molecular FormulaC21H19Cl2F3N4O5S2
Molecular Weight599.44 g/mol
Exact Mass598.01
IUPAC Name4-N-(3,4-dichloro-1H-indol-7-yl)-1-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzene-1,4-disulfonamide
SMILESO=C(N1CCC(NS(=O)(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)cc2)CC1)C(F)(F)F
InChIInChI=1S/C21H19Cl2F3N4O5S2/c22-15-5-6-17(19-18(15)16(23)11-27-19)29-37(34,35)14-3-1-13(2-4-14)36(32,33)28-12-7-9-30(10-8-12)20(31)21(24,25)26/h1-6,11-12,27-29H,7-10H2
InChIKeyKDOPAQSUTCPYBH-UHFFFAOYSA-N
XLogP4.11
TPSA128.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.44
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Indisulam
CID 216468
N-(3-Chloro-1H-indol-7-yl)-4-sulfinamoyl-benzenesulfonamide
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4-N-(3-chloro-1H-indol-7-yl)-1-N-methylbenzene-1,4-disulfonamide
CID 10573033
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)-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
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

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dichloro-1H-indol-7-yl)-1-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N-(3,4-dichloro-1H-indol-7-yl)-1-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzene-1,4-disulfonamide (CID 164863507) is 4-N-(3,4-dichloro-1H-indol-7-yl)-1-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-(3,4-dichloro-1H-indol-7-yl)-1-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-(3,4-dichloro-1H-indol-7-yl)-1-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzene-1,4-disulfonamide is O=C(N1CCC(NS(=O)(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)cc2)CC1)C(F)(F)F.
What is the InChIKey of 4-N-(3,4-dichloro-1H-indol-7-yl)-1-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzene-1,4-disulfonamide?
The InChIKey is KDOPAQSUTCPYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N4O5S2/c22-15-5-6-17(19-18(15)16(23)11-27-19)29-37(34,35)14-3-1-13(2-4-14)36(32,33)28-12-7-9-30(10-8-12)20(31)21(24,25)26/h1-6,11-12,27-29H,7-10H2.
What are the key properties of 4-N-(3,4-dichloro-1H-indol-7-yl)-1-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzene-1,4-disulfonamide?
4-N-(3,4-dichloro-1H-indol-7-yl)-1-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzene-1,4-disulfonamide has a molecular weight of 599.44 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dichloro-1H-indol-7-yl)-1-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzene-1,4-disulfonamide is sourced from PubChem (CID 164863507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).