4-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C22H33F3N4O8S2 — CID 146061694

IUPAC4-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)CCS(=O)(=O)N2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H32N4O6S2.C2HF3O2/c1-30-18-5-7-19(8-6-18)32(28,29)24(13-3-12-22-11-2-4-20(22)25)16-17-31(26,27)23-14-9-21-10-15-23;3-2(4,5)1(6)7/h5-8,21H,2-4,9-17H2,1H3;(H,6,7)
InChIKeyROWWQSCDMYKYCM-UHFFFAOYSA-N
MW602.65 g/mol
LogP0.57
Rot. Bonds11

About 4-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

4-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146061694) has the molecular formula C22H33F3N4O8S2 and a molecular weight of 602.65 g/mol. Its IUPAC name is 4-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146061694
Molecular FormulaC22H33F3N4O8S2
Molecular Weight602.65 g/mol
Exact Mass602.17
IUPAC Name4-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)CCS(=O)(=O)N2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H32N4O6S2.C2HF3O2/c1-30-18-5-7-19(8-6-18)32(28,29)24(13-3-12-22-11-2-4-20(22)25)16-17-31(26,27)23-14-9-21-10-15-23;3-2(4,5)1(6)7/h5-8,21H,2-4,9-17H2,1H3;(H,6,7)
InChIKeyROWWQSCDMYKYCM-UHFFFAOYSA-N
XLogP0.57
TPSA153.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.65
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-bromo-N-butyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146061770
4-methoxy-N-(2-methoxyethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971352
N-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146061729
4-bromo-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146061723
4-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 46319212
N-cyclopropyl-4-methoxy-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971314
4-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 154578421
N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 655682
4-fluoro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971419
N-butyl-4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056699
N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058873
4-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971322

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146061694) is 4-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is COc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)CCS(=O)(=O)N2CCNCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is ROWWQSCDMYKYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O6S2.C2HF3O2/c1-30-18-5-7-19(8-6-18)32(28,29)24(13-3-12-22-11-2-4-20(22)25)16-17-31(26,27)23-14-9-21-10-15-23;3-2(4,5)1(6)7/h5-8,21H,2-4,9-17H2,1H3;(H,6,7).
What are the key properties of 4-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
4-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 602.65 g/mol, XLogP of 0.57, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146061694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).