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

C21H26F3N3O5S2 — CID 163336465

IUPACN-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCN(CCc1ccccc1)S(=O)(=O)c1cccs1)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O3S2.C2HF3O2/c23-18(21-14-10-20-11-15-21)9-13-22(12-8-17-5-2-1-3-6-17)27(24,25)19-7-4-16-26-19;3-2(4,5)1(6)7/h1-7,16,20H,8-15H2;(H,6,7)
InChIKeySQFUWPVAPFSTMU-UHFFFAOYSA-N
MW521.58 g/mol
LogP2.44
Rot. Bonds8

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

N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 163336465) has the molecular formula C21H26F3N3O5S2 and a molecular weight of 521.58 g/mol. Its IUPAC name is N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID163336465
Molecular FormulaC21H26F3N3O5S2
Molecular Weight521.58 g/mol
Exact Mass521.13
IUPAC NameN-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCN(CCc1ccccc1)S(=O)(=O)c1cccs1)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O3S2.C2HF3O2/c23-18(21-14-10-20-11-15-21)9-13-22(12-8-17-5-2-1-3-6-17)27(24,25)19-7-4-16-26-19;3-2(4,5)1(6)7/h1-7,16,20H,8-15H2;(H,6,7)
InChIKeySQFUWPVAPFSTMU-UHFFFAOYSA-N
XLogP2.44
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 146056690
N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 146071274
N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058640
N-[3-(4-methylpiperazin-1-yl)propyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056695
N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)thiophene-2-sulfonamide
CID 20934401
4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056610
N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)thiophene-2-sulfonamide
CID 20934420
N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide
CID 50775970
4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146065370
N-[(3-methoxyphenyl)methyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056537
2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056648
4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056500

Frequently Asked Questions

What is the IUPAC name of N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 163336465) is N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is O=C(CCN(CCc1ccccc1)S(=O)(=O)c1cccs1)N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is SQFUWPVAPFSTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S2.C2HF3O2/c23-18(21-14-10-20-11-15-21)9-13-22(12-8-17-5-2-1-3-6-17)27(24,25)19-7-4-16-26-19;3-2(4,5)1(6)7/h1-7,16,20H,8-15H2;(H,6,7).
What are the key properties of N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 521.58 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163336465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).