1-(benzenesulfonyl)-4-(1,4-dimethylpiperazin-2-yl)indole;bis(2,2,2-trifluoroacetic acid)

C24H25F6N3O6S — CID 87546628

IUPAC1-(benzenesulfonyl)-4-(1,4-dimethylpiperazin-2-yl)indole;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C)C(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3O2S.2C2HF3O2/c1-21-13-14-22(2)20(15-21)17-9-6-10-19-18(17)11-12-23(19)26(24,25)16-7-4-3-5-8-16;2*3-2(4,5)1(6)7/h3-12,20H,13-15H2,1-2H3;2*(H,6,7)
InChIKeyKDAXVBPZELYLRB-UHFFFAOYSA-N
MW597.53 g/mol
LogP4.06
Rot. Bonds3

About 1-(benzenesulfonyl)-4-(1,4-dimethylpiperazin-2-yl)indole;bis(2,2,2-trifluoroacetic acid)

1-(benzenesulfonyl)-4-(1,4-dimethylpiperazin-2-yl)indole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87546628) has the molecular formula C24H25F6N3O6S and a molecular weight of 597.53 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(1,4-dimethylpiperazin-2-yl)indole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(1,4-dimethylpiperazin-2-yl)indole;bis(2,2,2-trifluoroacetic acid)
PubChem CID87546628
Molecular FormulaC24H25F6N3O6S
Molecular Weight597.53 g/mol
Exact Mass597.14
IUPAC Name1-(benzenesulfonyl)-4-(1,4-dimethylpiperazin-2-yl)indole;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C)C(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3O2S.2C2HF3O2/c1-21-13-14-22(2)20(15-21)17-9-6-10-19-18(17)11-12-23(19)26(24,25)16-7-4-3-5-8-16;2*3-2(4,5)1(6)7/h3-12,20H,13-15H2,1-2H3;2*(H,6,7)
InChIKeyKDAXVBPZELYLRB-UHFFFAOYSA-N
XLogP4.06
TPSA120.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.53
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(1,4-dimethylpiperazin-2-yl)indole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(benzenesulfonyl)-4-(1,4-dimethylpiperazin-2-yl)indole;bis(2,2,2-trifluoroacetic acid) (CID 87546628) is 1-(benzenesulfonyl)-4-(1,4-dimethylpiperazin-2-yl)indole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(benzenesulfonyl)-4-(1,4-dimethylpiperazin-2-yl)indole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(benzenesulfonyl)-4-(1,4-dimethylpiperazin-2-yl)indole;bis(2,2,2-trifluoroacetic acid) is CN1CCN(C)C(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(benzenesulfonyl)-4-(1,4-dimethylpiperazin-2-yl)indole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KDAXVBPZELYLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S.2C2HF3O2/c1-21-13-14-22(2)20(15-21)17-9-6-10-19-18(17)11-12-23(19)26(24,25)16-7-4-3-5-8-16;2*3-2(4,5)1(6)7/h3-12,20H,13-15H2,1-2H3;2*(H,6,7).
What are the key properties of 1-(benzenesulfonyl)-4-(1,4-dimethylpiperazin-2-yl)indole;bis(2,2,2-trifluoroacetic acid)?
1-(benzenesulfonyl)-4-(1,4-dimethylpiperazin-2-yl)indole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 597.53 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(1,4-dimethylpiperazin-2-yl)indole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87546628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).