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

C22H29N3O4S2 — CID 155169191

IUPAC(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(4-morpholin-4-ylphenyl)butanamide
SMILESCSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H29N3O4S2/c1-17-3-9-20(10-4-17)31(27,28)24-21(11-16-30-2)22(26)23-18-5-7-19(8-6-18)25-12-14-29-15-13-25/h3-10,21,24H,11-16H2,1-2H3,(H,23,26)/t21-/m0/s1
InChIKeyJLWJFIMWUNAXCH-NRFANRHFSA-N
MW463.63 g/mol
LogP2.87
Rot. Bonds9

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

(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(4-morpholin-4-ylphenyl)butanamide (PubChem CID 155169191) has the molecular formula C22H29N3O4S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(4-morpholin-4-ylphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(4-morpholin-4-ylphenyl)butanamide
PubChem CID155169191
Molecular FormulaC22H29N3O4S2
Molecular Weight463.63 g/mol
Exact Mass463.16
IUPAC Name(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(4-morpholin-4-ylphenyl)butanamide
SMILESCSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H29N3O4S2/c1-17-3-9-20(10-4-17)31(27,28)24-21(11-16-30-2)22(26)23-18-5-7-19(8-6-18)25-12-14-29-15-13-25/h3-10,21,24H,11-16H2,1-2H3,(H,23,26)/t21-/m0/s1
InChIKeyJLWJFIMWUNAXCH-NRFANRHFSA-N
XLogP2.87
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-benzylsulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-morpholin-4-ylsulfonylphenyl]acetamide
CID 3898052
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
1-Phenylmethanesulfonyl-piperidine-4-carboxylic acid (4-morpholin-4-yl-phenyl)-amide
CID 644779
2-[(4-methylphenyl)sulfanyl]-N-[2-(4-morpholinyl)phenyl]acetamide
CID 847697
2-{Benzyl-[4-(morpholine-4-sulfonyl)-benzenesulfonyl]-amino}-N-phenyl-acetamide
CID 1435689
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(2-morpholin-4-ylphenyl)prop-2-enamide
CID 2318822
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 2320101
1-(3,4-dimethylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide
CID 2524092
5-{4-[(4-Phenylpiperazino)sulfonyl]benzyl}-1,3-thiazolane-2,4-dione
CID 2766094

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(4-morpholin-4-ylphenyl)butanamide?
The IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(4-morpholin-4-ylphenyl)butanamide (CID 155169191) is (2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(4-morpholin-4-ylphenyl)butanamide.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(4-morpholin-4-ylphenyl)butanamide?
The canonical SMILES for (2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(4-morpholin-4-ylphenyl)butanamide is CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(4-morpholin-4-ylphenyl)butanamide?
The InChIKey is JLWJFIMWUNAXCH-NRFANRHFSA-N. The full InChI is InChI=1S/C22H29N3O4S2/c1-17-3-9-20(10-4-17)31(27,28)24-21(11-16-30-2)22(26)23-18-5-7-19(8-6-18)25-12-14-29-15-13-25/h3-10,21,24H,11-16H2,1-2H3,(H,23,26)/t21-/m0/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(4-morpholin-4-ylphenyl)butanamide?
(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(4-morpholin-4-ylphenyl)butanamide has a molecular weight of 463.63 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(4-morpholin-4-ylphenyl)butanamide is sourced from PubChem (CID 155169191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).