(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[4-(2,2,2-trifluoroethoxy)anilino]propanamide

C21H24F3N3O4S — CID 42119298

IUPAC(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[4-(2,2,2-trifluoroethoxy)anilino]propanamide
SMILESC[C@H](Nc1ccc(OCC(F)(F)F)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H24F3N3O4S/c1-15(25-16-4-8-18(9-5-16)31-14-21(22,23)24)20(28)26-17-6-10-19(11-7-17)32(29,30)27-12-2-3-13-27/h4-11,15,25H,2-3,12-14H2,1H3,(H,26,28)/t15-/m0/s1
InChIKeyFFIYALQFGGKRJL-HNNXBMFYSA-N
MW471.50 g/mol
LogP3.85
Rot. Bonds8

About (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[4-(2,2,2-trifluoroethoxy)anilino]propanamide

(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[4-(2,2,2-trifluoroethoxy)anilino]propanamide (PubChem CID 42119298) has the molecular formula C21H24F3N3O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[4-(2,2,2-trifluoroethoxy)anilino]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[4-(2,2,2-trifluoroethoxy)anilino]propanamide
PubChem CID42119298
Molecular FormulaC21H24F3N3O4S
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC Name(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[4-(2,2,2-trifluoroethoxy)anilino]propanamide
SMILESC[C@H](Nc1ccc(OCC(F)(F)F)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H24F3N3O4S/c1-15(25-16-4-8-18(9-5-16)31-14-21(22,23)24)20(28)26-17-6-10-19(11-7-17)32(29,30)27-12-2-3-13-27/h4-11,15,25H,2-3,12-14H2,1H3,(H,26,28)/t15-/m0/s1
InChIKeyFFIYALQFGGKRJL-HNNXBMFYSA-N
XLogP3.85
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 41157437
4-[2-[4-(2,2,2-trifluoroethoxy)anilino]propanoylamino]benzamide
CID 42887485
2-[(6-methoxy-3-pyridinyl)amino]-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 55571603
2-(3-fluoroanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 17446764
(2S)-2-(2-ethoxyanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7509820
(2R)-2-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2369628
N-(4-propan-2-ylphenyl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 45374710
(2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide
CID 26075032
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide
CID 17046270
N-(4-piperidin-1-ylsulfonylphenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 1298043
(2R)-2-chloro-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2113251
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 126325887

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[4-(2,2,2-trifluoroethoxy)anilino]propanamide?
The IUPAC name of (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[4-(2,2,2-trifluoroethoxy)anilino]propanamide (CID 42119298) is (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[4-(2,2,2-trifluoroethoxy)anilino]propanamide.
What is the SMILES notation for (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[4-(2,2,2-trifluoroethoxy)anilino]propanamide?
The canonical SMILES for (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[4-(2,2,2-trifluoroethoxy)anilino]propanamide is C[C@H](Nc1ccc(OCC(F)(F)F)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[4-(2,2,2-trifluoroethoxy)anilino]propanamide?
The InChIKey is FFIYALQFGGKRJL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24F3N3O4S/c1-15(25-16-4-8-18(9-5-16)31-14-21(22,23)24)20(28)26-17-6-10-19(11-7-17)32(29,30)27-12-2-3-13-27/h4-11,15,25H,2-3,12-14H2,1H3,(H,26,28)/t15-/m0/s1.
What are the key properties of (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[4-(2,2,2-trifluoroethoxy)anilino]propanamide?
(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[4-(2,2,2-trifluoroethoxy)anilino]propanamide has a molecular weight of 471.50 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[4-(2,2,2-trifluoroethoxy)anilino]propanamide is sourced from PubChem (CID 42119298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).