4-chloro-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C23H26ClF3N4O5S — CID 146058952

IUPAC4-chloro-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1)N1CCCC1
InChIInChI=1S/C21H25ClN4O3S.C2HF3O2/c22-17-4-6-18(7-5-17)30(28,29)24-19-15-16(21(27)26-11-1-2-12-26)3-8-20(19)25-13-9-23-10-14-25;3-2(4,5)1(6)7/h3-8,15,23-24H,1-2,9-14H2;(H,6,7)
InChIKeyWRAUFLPVZJJVAK-UHFFFAOYSA-N
MW563.00 g/mol
LogP3.42
Rot. Bonds5

About 4-chloro-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

4-chloro-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146058952) has the molecular formula C23H26ClF3N4O5S and a molecular weight of 563.00 g/mol. Its IUPAC name is 4-chloro-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-chloro-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146058952
Molecular FormulaC23H26ClF3N4O5S
Molecular Weight563.00 g/mol
Exact Mass562.13
IUPAC Name4-chloro-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1)N1CCCC1
InChIInChI=1S/C21H25ClN4O3S.C2HF3O2/c22-17-4-6-18(7-5-17)30(28,29)24-19-15-16(21(27)26-11-1-2-12-26)3-8-20(19)25-13-9-23-10-14-25;3-2(4,5)1(6)7/h3-8,15,23-24H,1-2,9-14H2;(H,6,7)
InChIKeyWRAUFLPVZJJVAK-UHFFFAOYSA-N
XLogP3.42
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.00
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[5-(azepane-1-carbonyl)-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146059195
4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058991
3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059410
4-fluoro-N-[5-(morpholine-4-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide
CID 46333186
3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054057
2,2,2-trifluoroacetic acid;2,4,6-trimethyl-N-[5-(4-methylpiperazine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide
CID 146059204
4-bromo-N-[5-(morpholine-4-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide
CID 46333177
4-fluoro-N-[5-(3-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide
CID 46333184
N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059399
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059408
3-[(4-bromophenyl)sulfonylamino]-N,N-diethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146058882
3-[(3-chloro-4-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059433

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-chloro-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146058952) is 4-chloro-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-chloro-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-chloro-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1)N1CCCC1.
What is the InChIKey of 4-chloro-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is WRAUFLPVZJJVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3S.C2HF3O2/c22-17-4-6-18(7-5-17)30(28,29)24-19-15-16(21(27)26-11-1-2-12-26)3-8-20(19)25-13-9-23-10-14-25;3-2(4,5)1(6)7/h3-8,15,23-24H,1-2,9-14H2;(H,6,7).
What are the key properties of 4-chloro-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
4-chloro-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 563.00 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146058952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).