N-cyclopentyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

C26H33F3N4O6S — CID 146059449

IUPACN-cyclopentyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(C(=O)NC3CCCC3)ccc2N2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H32N4O4S.C2HF3O2/c1-2-32-20-8-10-21(11-9-20)33(30,31)27-22-17-18(24(29)26-19-5-3-4-6-19)7-12-23(22)28-15-13-25-14-16-28;3-2(4,5)1(6)7/h7-12,17,19,25,27H,2-6,13-16H2,1H3,(H,26,29);(H,6,7)
InChIKeyOWUUQKYZHZBOAH-UHFFFAOYSA-N
MW586.63 g/mol
LogP3.60
Rot. Bonds8

About N-cyclopentyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

N-cyclopentyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059449) has the molecular formula C26H33F3N4O6S and a molecular weight of 586.63 g/mol. Its IUPAC name is N-cyclopentyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopentyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146059449
Molecular FormulaC26H33F3N4O6S
Molecular Weight586.63 g/mol
Exact Mass586.21
IUPAC NameN-cyclopentyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(C(=O)NC3CCCC3)ccc2N2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H32N4O4S.C2HF3O2/c1-2-32-20-8-10-21(11-9-20)33(30,31)27-22-17-18(24(29)26-19-5-3-4-6-19)7-12-23(22)28-15-13-25-14-16-28;3-2(4,5)1(6)7/h7-12,17,19,25,27H,2-6,13-16H2,1H3,(H,26,29);(H,6,7)
InChIKeyOWUUQKYZHZBOAH-UHFFFAOYSA-N
XLogP3.60
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.63
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059306
N-cyclopentyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333755
3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059418
3-[(4-ethoxyphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide
CID 46333530
3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059410
N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059399
3-[(4-ethoxyphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid
CID 50767046
N-cyclopentyl-4-piperazin-1-yl-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzamide
CID 46333749
3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059425
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059408
3-[(3-chloro-4-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059433
N-[2-(diethylamino)-2-oxoethyl]-3-[(4-methoxyphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146058910

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopentyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146059449) is N-cyclopentyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopentyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopentyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is CCOc1ccc(S(=O)(=O)Nc2cc(C(=O)NC3CCCC3)ccc2N2CCNCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopentyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is OWUUQKYZHZBOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4S.C2HF3O2/c1-2-32-20-8-10-21(11-9-20)33(30,31)27-22-17-18(24(29)26-19-5-3-4-6-19)7-12-23(22)28-15-13-25-14-16-28;3-2(4,5)1(6)7/h7-12,17,19,25,27H,2-6,13-16H2,1H3,(H,26,29);(H,6,7).
What are the key properties of N-cyclopentyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
N-cyclopentyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 586.63 g/mol, XLogP of 3.60, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).