(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide

C22H29N3O4S — CID 100521477

IUPAC(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C22H29N3O4S/c1-4-21(25(30(3,27)28)20-9-5-17(2)6-10-20)22(26)23-18-7-11-19(12-8-18)24-13-15-29-16-14-24/h5-12,21H,4,13-16H2,1-3H3,(H,23,26)/t21-/m0/s1
InChIKeyTXOXWOSVUPKNLE-NRFANRHFSA-N
MW431.56 g/mol
LogP3.01
Rot. Bonds7

About (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide

(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide (PubChem CID 100521477) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
PubChem CID100521477
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C22H29N3O4S/c1-4-21(25(30(3,27)28)20-9-5-17(2)6-10-20)22(26)23-18-7-11-19(12-8-18)24-13-15-29-16-14-24/h5-12,21H,4,13-16H2,1-3H3,(H,23,26)/t21-/m0/s1
InChIKeyTXOXWOSVUPKNLE-NRFANRHFSA-N
XLogP3.01
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.01
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

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100521515
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100523649
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 100504865
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100523601
[(2S)-3-methyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]-(4-methylphenyl)sulfamic acid
CID 175597168
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515628
2-(4-chloro-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 53284132
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515418
2-(4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166804
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 53284119
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
CID 100520380
(2S)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100523891

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide?
The IUPAC name of (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide (CID 100521477) is (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide.
What is the SMILES notation for (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide?
The canonical SMILES for (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide is CC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide?
The InChIKey is TXOXWOSVUPKNLE-NRFANRHFSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-4-21(25(30(3,27)28)20-9-5-17(2)6-10-20)22(26)23-18-7-11-19(12-8-18)24-13-15-29-16-14-24/h5-12,21H,4,13-16H2,1-3H3,(H,23,26)/t21-/m0/s1.
What are the key properties of (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide?
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide has a molecular weight of 431.56 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide is sourced from PubChem (CID 100521477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).