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

C21H16Cl2F3N5O5S2 — CID 164863458

IUPAC3-cyano-N-(3,4-dichloro-1H-indol-7-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ccc(Cl)c3c(Cl)c[nH]c23)ccc1S(=O)(=O)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C21H16Cl2F3N5O5S2/c22-14-2-3-16(19-18(14)15(23)11-28-19)29-37(33,34)13-1-4-17(12(9-13)10-27)38(35,36)31-7-5-30(6-8-31)20(32)21(24,25)26/h1-4,9,11,28-29H,5-8H2
InChIKeyHRTRPRWIXCJULO-UHFFFAOYSA-N
MW610.42 g/mol
LogP3.54
Rot. Bonds5

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

3-cyano-N-(3,4-dichloro-1H-indol-7-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 164863458) has the molecular formula C21H16Cl2F3N5O5S2 and a molecular weight of 610.42 g/mol. Its IUPAC name is 3-cyano-N-(3,4-dichloro-1H-indol-7-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(3,4-dichloro-1H-indol-7-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide
PubChem CID164863458
Molecular FormulaC21H16Cl2F3N5O5S2
Molecular Weight610.42 g/mol
Exact Mass608.99
IUPAC Name3-cyano-N-(3,4-dichloro-1H-indol-7-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ccc(Cl)c3c(Cl)c[nH]c23)ccc1S(=O)(=O)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C21H16Cl2F3N5O5S2/c22-14-2-3-16(19-18(14)15(23)11-28-19)29-37(33,34)13-1-4-17(12(9-13)10-27)38(35,36)31-7-5-30(6-8-31)20(32)21(24,25)26/h1-4,9,11,28-29H,5-8H2
InChIKeyHRTRPRWIXCJULO-UHFFFAOYSA-N
XLogP3.54
TPSA143.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.42
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-Cyano-N-(3,4-dichloro-1H-indol-7-yl)benzenesulfonamide
CID 44273589
N-(4-chloro-3-cyano-1H-indol-7-yl)-3-cyanobenzenesulfonamide
CID 139366202
3-cyano-N-(3,4-dichloro-1H-indol-7-yl)benzenesulfonamide
CID 164863478
N-(3,4-dichloro-1H-indol-7-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 175664445
3-cyano-N-(3,5-dichloro-1H-indol-7-yl)benzenesulfonamide
CID 177657260
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
1-[4-[1-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]cyclopropyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 164863464
N-(3,4-dichloro-1H-indol-7-yl)-3-fluoro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfinamide
CID 164863472
N-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]phenyl]-N-propyl-1-(2,2,2-trifluoroacetyl)piperidine-4-sulfonamide
CID 164863477
1-[4-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]sulfinylpiperidin-1-yl]-2,2,2-trifluoroethanone
CID 164863487
N-(3,4-dichloro-1H-indol-7-yl)-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 164863502

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(3,4-dichloro-1H-indol-7-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of 3-cyano-N-(3,4-dichloro-1H-indol-7-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide (CID 164863458) is 3-cyano-N-(3,4-dichloro-1H-indol-7-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(3,4-dichloro-1H-indol-7-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for 3-cyano-N-(3,4-dichloro-1H-indol-7-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ccc(Cl)c3c(Cl)c[nH]c23)ccc1S(=O)(=O)N1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 3-cyano-N-(3,4-dichloro-1H-indol-7-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is HRTRPRWIXCJULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N5O5S2/c22-14-2-3-16(19-18(14)15(23)11-28-19)29-37(33,34)13-1-4-17(12(9-13)10-27)38(35,36)31-7-5-30(6-8-31)20(32)21(24,25)26/h1-4,9,11,28-29H,5-8H2.
What are the key properties of 3-cyano-N-(3,4-dichloro-1H-indol-7-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide?
3-cyano-N-(3,4-dichloro-1H-indol-7-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 610.42 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(3,4-dichloro-1H-indol-7-yl)-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 164863458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).