(2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-3-phenylpropanamide

C26H29N3O4S — CID 155168414

IUPAC(2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C26H29N3O4S/c1-20-7-13-24(14-8-20)34(31,32)28-25(19-21-5-3-2-4-6-21)26(30)27-22-9-11-23(12-10-22)29-15-17-33-18-16-29/h2-14,25,28H,15-19H2,1H3,(H,27,30)/t25-/m0/s1
InChIKeyIOXKXVZSNIJLOI-VWLOTQADSA-N
MW479.60 g/mol
LogP3.36
Rot. Bonds8

About (2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-3-phenylpropanamide

(2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-3-phenylpropanamide (PubChem CID 155168414) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-3-phenylpropanamide
PubChem CID155168414
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name(2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C26H29N3O4S/c1-20-7-13-24(14-8-20)34(31,32)28-25(19-21-5-3-2-4-6-21)26(30)27-22-9-11-23(12-10-22)29-15-17-33-18-16-29/h2-14,25,28H,15-19H2,1H3,(H,27,30)/t25-/m0/s1
InChIKeyIOXKXVZSNIJLOI-VWLOTQADSA-N
XLogP3.36
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(benzenesulfonamido)-3-methyl-N-(2-morpholin-4-ylphenyl)butanamide
CID 2123914
2-(2-fluorophenyl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3519434
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-phenylacetamide
CID 3959591
N-(1-benzylpiperidin-4-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 4783068
4-acetyl-N-(4-morpholin-4-ylphenyl)benzenesulfonamide
CID 2118303
1-(2,4-dimethylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide
CID 35014275
N-[4-(2-methoxyethyl)-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide
CID 142296539
N-(4-acetamidophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 4968867
4-(Morpholine-4-sulfonyl)-N-phenyl-benzamide
CID 777437
N-[4-(4-morpholinyl)phenyl]-3-(1-pyrrolidinylsulfonyl)benzamide
CID 1034346
N-(4-morpholin-4-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1105149
N-(4-morpholin-4-ylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 1118039

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-3-phenylpropanamide (CID 155168414) is (2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-3-phenylpropanamide?
The InChIKey is IOXKXVZSNIJLOI-VWLOTQADSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-20-7-13-24(14-8-20)34(31,32)28-25(19-21-5-3-2-4-6-21)26(30)27-22-9-11-23(12-10-22)29-15-17-33-18-16-29/h2-14,25,28H,15-19H2,1H3,(H,27,30)/t25-/m0/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-3-phenylpropanamide?
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-3-phenylpropanamide has a molecular weight of 479.60 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-3-phenylpropanamide is sourced from PubChem (CID 155168414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).