(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide

C22H29N3O4S — CID 100520380

IUPAC(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C22H29N3O4S/c1-16-5-6-17(2)21(15-16)25(30(4,27)28)18(3)22(26)23-19-7-9-20(10-8-19)24-11-13-29-14-12-24/h5-10,15,18H,11-14H2,1-4H3,(H,23,26)/t18-/m0/s1
InChIKeyIPESBJSXDFKTAL-SFHVURJKSA-N
MW431.56 g/mol
LogP2.93
Rot. Bonds6

About (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide

(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 100520380) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID100520380
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C22H29N3O4S/c1-16-5-6-17(2)21(15-16)25(30(4,27)28)18(3)22(26)23-19-7-9-20(10-8-19)24-11-13-29-14-12-24/h5-10,15,18H,11-14H2,1-4H3,(H,23,26)/t18-/m0/s1
InChIKeyIPESBJSXDFKTAL-SFHVURJKSA-N
XLogP2.93
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.93
H-Bond Donors ≤ 51
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

2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166814
(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
CID 100520391
(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 125075079
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515418
(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
CID 100523475
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 100520764
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100502761
2-(4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166804
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100521477
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 99971315
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100503371
2-(2-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166753

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide (CID 100520380) is (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide is Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is IPESBJSXDFKTAL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-16-5-6-17(2)21(15-16)25(30(4,27)28)18(3)22(26)23-19-7-9-20(10-8-19)24-11-13-29-14-12-24/h5-10,15,18H,11-14H2,1-4H3,(H,23,26)/t18-/m0/s1.
What are the key properties of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide?
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 431.56 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 100520380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).