N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

C17H26F3N3O5S2 — CID 146056690

IUPACN-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCCCCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O3S2.C2HF3O2/c1-2-3-9-18(23(20,21)15-5-4-13-22-15)10-6-14(19)17-11-7-16-8-12-17;3-2(4,5)1(6)7/h4-5,13,16H,2-3,6-12H2,1H3;(H,6,7)
InChIKeyHQGPPQXVQQRZSI-UHFFFAOYSA-N
MW473.54 g/mol
LogP1.99
Rot. Bonds8

About N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146056690) has the molecular formula C17H26F3N3O5S2 and a molecular weight of 473.54 g/mol. Its IUPAC name is N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146056690
Molecular FormulaC17H26F3N3O5S2
Molecular Weight473.54 g/mol
Exact Mass473.13
IUPAC NameN-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCCCCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O3S2.C2HF3O2/c1-2-3-9-18(23(20,21)15-5-4-13-22-15)10-6-14(19)17-11-7-16-8-12-17;3-2(4,5)1(6)7/h4-5,13,16H,2-3,6-12H2,1H3;(H,6,7)
InChIKeyHQGPPQXVQQRZSI-UHFFFAOYSA-N
XLogP1.99
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 163336465
N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 146071274
N-butyl-4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056699
4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056610
4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056500
N-[3-(4-methylpiperazin-1-yl)propyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056695
N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide
CID 50775970
N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)thiophene-2-sulfonamide
CID 20934401
N-butyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146071389
N-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056519
2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide
CID 50776046
N-[2-(diethylamino)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)methanesulfonamide;2,2,2-trifluoroacetic acid
CID 163335907

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 146056690) is N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is CCCCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1cccs1.O=C(O)C(F)(F)F.
What is the InChIKey of N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is HQGPPQXVQQRZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S2.C2HF3O2/c1-2-3-9-18(23(20,21)15-5-4-13-22-15)10-6-14(19)17-11-7-16-8-12-17;3-2(4,5)1(6)7/h4-5,13,16H,2-3,6-12H2,1H3;(H,6,7).
What are the key properties of N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 473.54 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146056690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).