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

C21H18Cl2F3N3O5S2 — CID 164863841

IUPACN-(3,4-dichloro-1H-indol-7-yl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide
SMILESO=C(N1CCC(S(=O)(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)cc2)CC1)C(F)(F)F
InChIInChI=1S/C21H18Cl2F3N3O5S2/c22-15-5-6-17(19-18(15)16(23)11-27-19)28-36(33,34)14-3-1-12(2-4-14)35(31,32)13-7-9-29(10-8-13)20(30)21(24,25)26/h1-6,11,13,27-28H,7-10H2
InChIKeyAJTUORZDQKYTAM-UHFFFAOYSA-N
MW584.43 g/mol
LogP4.60
Rot. Bonds5

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

N-(3,4-dichloro-1H-indol-7-yl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide (PubChem CID 164863841) has the molecular formula C21H18Cl2F3N3O5S2 and a molecular weight of 584.43 g/mol. Its IUPAC name is N-(3,4-dichloro-1H-indol-7-yl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dichloro-1H-indol-7-yl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide
PubChem CID164863841
Molecular FormulaC21H18Cl2F3N3O5S2
Molecular Weight584.43 g/mol
Exact Mass583.00
IUPAC NameN-(3,4-dichloro-1H-indol-7-yl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide
SMILESO=C(N1CCC(S(=O)(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)cc2)CC1)C(F)(F)F
InChIInChI=1S/C21H18Cl2F3N3O5S2/c22-15-5-6-17(19-18(15)16(23)11-27-19)28-36(33,34)14-3-1-12(2-4-14)35(31,32)13-7-9-29(10-8-13)20(30)21(24,25)26/h1-6,11,13,27-28H,7-10H2
InChIKeyAJTUORZDQKYTAM-UHFFFAOYSA-N
XLogP4.60
TPSA116.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.43
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichloro-1H-indol-7-yl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N-(3,4-dichloro-1H-indol-7-yl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide (CID 164863841) is N-(3,4-dichloro-1H-indol-7-yl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-(3,4-dichloro-1H-indol-7-yl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-(3,4-dichloro-1H-indol-7-yl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide is O=C(N1CCC(S(=O)(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)cc2)CC1)C(F)(F)F.
What is the InChIKey of N-(3,4-dichloro-1H-indol-7-yl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide?
The InChIKey is AJTUORZDQKYTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O5S2/c22-15-5-6-17(19-18(15)16(23)11-27-19)28-36(33,34)14-3-1-12(2-4-14)35(31,32)13-7-9-29(10-8-13)20(30)21(24,25)26/h1-6,11,13,27-28H,7-10H2.
What are the key properties of N-(3,4-dichloro-1H-indol-7-yl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide?
N-(3,4-dichloro-1H-indol-7-yl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide has a molecular weight of 584.43 g/mol, XLogP of 4.60, 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)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 164863841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).