4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C26H33F3N4O5S — CID 146058991

IUPAC4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCC(C)CC3)ccc2N2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H32N4O3S.C2HF3O2/c1-18-3-6-21(7-4-18)32(30,31)26-22-17-20(24(29)28-13-9-19(2)10-14-28)5-8-23(22)27-15-11-25-12-16-27;3-2(4,5)1(6)7/h3-8,17,19,25-26H,9-16H2,1-2H3;(H,6,7)
InChIKeyRIKQCZVNSOFWCE-UHFFFAOYSA-N
MW570.63 g/mol
LogP3.71
Rot. Bonds5

About 4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146058991) has the molecular formula C26H33F3N4O5S and a molecular weight of 570.63 g/mol. Its IUPAC name is 4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146058991
Molecular FormulaC26H33F3N4O5S
Molecular Weight570.63 g/mol
Exact Mass570.21
IUPAC Name4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCC(C)CC3)ccc2N2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H32N4O3S.C2HF3O2/c1-18-3-6-21(7-4-18)32(30,31)26-22-17-20(24(29)28-13-9-19(2)10-14-28)5-8-23(22)27-15-11-25-12-16-27;3-2(4,5)1(6)7/h3-8,17,19,25-26H,9-16H2,1-2H3;(H,6,7)
InChIKeyRIKQCZVNSOFWCE-UHFFFAOYSA-N
XLogP3.71
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.63
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-chloro-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058952
3-[(4-methylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 46292342
N-[5-(azepane-1-carbonyl)-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146059195
4-fluoro-N-[5-(3-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide
CID 46333184
N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059297
2,2,2-trifluoroacetic acid;2,4,6-trimethyl-N-[5-(4-methylpiperazine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide
CID 146059204
3-[(3,5-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 50766822
4-fluoro-N-[5-(morpholine-4-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide
CID 46333186
2,4-dimethyl-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 46333360
N-[5-[(3S)-3-methylpiperidine-1-carbonyl]-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide
CID 92872204
N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059399
N-cyclopentyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059449

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146058991) is 4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCC(C)CC3)ccc2N2CCNCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is RIKQCZVNSOFWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S.C2HF3O2/c1-18-3-6-21(7-4-18)32(30,31)26-22-17-20(24(29)28-13-9-19(2)10-14-28)5-8-23(22)27-15-11-25-12-16-27;3-2(4,5)1(6)7/h3-8,17,19,25-26H,9-16H2,1-2H3;(H,6,7).
What are the key properties of 4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 570.63 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146058991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).