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

C22H29N3O4S — CID 35014431

IUPAC(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)butanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)Nc2ccc(N3CCOCC3)cc2)C(C)C)cc1
InChIInChI=1S/C22H29N3O4S/c1-16(2)21(24-30(27,28)20-10-4-17(3)5-11-20)22(26)23-18-6-8-19(9-7-18)25-12-14-29-15-13-25/h4-11,16,21,24H,12-15H2,1-3H3,(H,23,26)/t21-/m0/s1
InChIKeySGVYGWYGSSTZIO-NRFANRHFSA-N
MW431.56 g/mol
LogP2.77
Rot. Bonds7

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

(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)butanamide (PubChem CID 35014431) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)butanamide
PubChem CID35014431
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)butanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)Nc2ccc(N3CCOCC3)cc2)C(C)C)cc1
InChIInChI=1S/C22H29N3O4S/c1-16(2)21(24-30(27,28)20-10-4-17(3)5-11-20)22(26)23-18-6-8-19(9-7-18)25-12-14-29-15-13-25/h4-11,16,21,24H,12-15H2,1-3H3,(H,23,26)/t21-/m0/s1
InChIKeySGVYGWYGSSTZIO-NRFANRHFSA-N
XLogP2.77
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.77
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

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CID 508679
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CID 513418
N-[(5S)-6-hydroxy-5-[isobutyl(p-tolylsulfonyl)amino]hexyl]-2-(N-phenylanilino)acetamide
CID 513419
N-(2,4-difluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 2112121
(2S)-2-(benzenesulfonamido)-3-methyl-N-(2-morpholin-4-ylphenyl)butanamide
CID 2123914
(E)-N-(5-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2485069
(E)-N-(3-acetamidophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2489006
4-methyl-N-(2-morpholinophenyl)benzenesulfonamide
CID 2813423
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4574211
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-morpholin-4-ylacetamide
CID 4847616
N-[4-(dimethylamino)phenyl]-3-{4-[(4-isopropylphenyl)sulfonyl]piperazin-1-yl}propanamide
CID 3241036
N-[4-(Diethylamino)phenyl]-2-{4-[4-(propan-2-YL)benzenesulfonyl]piperazin-1-YL}acetamide
CID 16034807

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)butanamide?
The IUPAC name of (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)butanamide (CID 35014431) is (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)butanamide?
The canonical SMILES for (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)butanamide is Cc1ccc(S(=O)(=O)N[C@H](C(=O)Nc2ccc(N3CCOCC3)cc2)C(C)C)cc1.
What is the InChIKey of (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)butanamide?
The InChIKey is SGVYGWYGSSTZIO-NRFANRHFSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-16(2)21(24-30(27,28)20-10-4-17(3)5-11-20)22(26)23-18-6-8-19(9-7-18)25-12-14-29-15-13-25/h4-11,16,21,24H,12-15H2,1-3H3,(H,23,26)/t21-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)butanamide?
(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)butanamide has a molecular weight of 431.56 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)butanamide is sourced from PubChem (CID 35014431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).