2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclopropylcarbamoyl)acetamide

C17H20ClF3N4O4S — CID 31632057

IUPAC2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclopropylcarbamoyl)acetamide
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)NC(=O)NC1CC1
InChIInChI=1S/C17H20ClF3N4O4S/c18-14-4-3-12(9-13(14)17(19,20)21)30(28,29)25-7-5-24(6-8-25)10-15(26)23-16(27)22-11-1-2-11/h3-4,9,11H,1-2,5-8,10H2,(H2,22,23,26,27)
InChIKeyJXVADVPQYXFOGT-UHFFFAOYSA-N
MW468.89 g/mol
LogP1.65
Rot. Bonds5

About 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclopropylcarbamoyl)acetamide

2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclopropylcarbamoyl)acetamide (PubChem CID 31632057) has the molecular formula C17H20ClF3N4O4S and a molecular weight of 468.89 g/mol. Its IUPAC name is 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclopropylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclopropylcarbamoyl)acetamide
PubChem CID31632057
Molecular FormulaC17H20ClF3N4O4S
Molecular Weight468.89 g/mol
Exact Mass468.08
IUPAC Name2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclopropylcarbamoyl)acetamide
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)NC(=O)NC1CC1
InChIInChI=1S/C17H20ClF3N4O4S/c18-14-4-3-12(9-13(14)17(19,20)21)30(28,29)25-7-5-24(6-8-25)10-15(26)23-16(27)22-11-1-2-11/h3-4,9,11H,1-2,5-8,10H2,(H2,22,23,26,27)
InChIKeyJXVADVPQYXFOGT-UHFFFAOYSA-N
XLogP1.65
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.89
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 27185213
N-(cyclopentylcarbamoyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 9450836
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 3239778
2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1-cyanocyclopentyl)acetamide
CID 2471662
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-ethylpiperazine;hydrochloride
CID 17390369
N-cyclopropyl-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 6470268
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(cyclopropylcarbamoyl)propanamide
CID 46662484
N-(cyclopentylcarbamoyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8749172
ethyl 4-[4-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 2998224
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)acetamide
CID 9349018
N-cyclopropyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 27664766
[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119963752

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclopropylcarbamoyl)acetamide?
The IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclopropylcarbamoyl)acetamide (CID 31632057) is 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclopropylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclopropylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclopropylcarbamoyl)acetamide is O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)NC(=O)NC1CC1.
What is the InChIKey of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclopropylcarbamoyl)acetamide?
The InChIKey is JXVADVPQYXFOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N4O4S/c18-14-4-3-12(9-13(14)17(19,20)21)30(28,29)25-7-5-24(6-8-25)10-15(26)23-16(27)22-11-1-2-11/h3-4,9,11H,1-2,5-8,10H2,(H2,22,23,26,27).
What are the key properties of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclopropylcarbamoyl)acetamide?
2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclopropylcarbamoyl)acetamide has a molecular weight of 468.89 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclopropylcarbamoyl)acetamide is sourced from PubChem (CID 31632057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).