(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide

C24H33N3O3S — CID 100515418

IUPAC(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C24H33N3O3S/c1-5-22(27(31(4,29)30)23-17-18(2)9-10-19(23)3)24(28)25-20-11-13-21(14-12-20)26-15-7-6-8-16-26/h9-14,17,22H,5-8,15-16H2,1-4H3,(H,25,28)/t22-/m0/s1
InChIKeyZPMWBIKGWQTTQY-QFIPXVFZSA-N
MW443.61 g/mol
LogP4.48
Rot. Bonds7

About (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide

(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide (PubChem CID 100515418) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide
PubChem CID100515418
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C24H33N3O3S/c1-5-22(27(31(4,29)30)23-17-18(2)9-10-19(23)3)24(28)25-20-11-13-21(14-12-20)26-15-7-6-8-16-26/h9-14,17,22H,5-8,15-16H2,1-4H3,(H,25,28)/t22-/m0/s1
InChIKeyZPMWBIKGWQTTQY-QFIPXVFZSA-N
XLogP4.48
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166814
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515628
N-(4-chlorophenyl)-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132660106
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
CID 100520380
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 100504865
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100521477
N-(2,5-dimethylphenyl)-N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]methanesulfonamide
CID 132674278
(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 125075079
(2S)-2-(N-methylsulfonyl-3-nitroanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515707
(2R)-2-(2,5-dimethylphenoxy)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100514335
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide
CID 132662843
2-(4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166804

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide?
The IUPAC name of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide (CID 100515418) is (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide.
What is the SMILES notation for (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide?
The canonical SMILES for (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide is CC[C@@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N(c1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide?
The InChIKey is ZPMWBIKGWQTTQY-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-5-22(27(31(4,29)30)23-17-18(2)9-10-19(23)3)24(28)25-20-11-13-21(14-12-20)26-15-7-6-8-16-26/h9-14,17,22H,5-8,15-16H2,1-4H3,(H,25,28)/t22-/m0/s1.
What are the key properties of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide?
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide has a molecular weight of 443.61 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide is sourced from PubChem (CID 100515418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).