(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide

C22H29N3O5S — CID 100523649

IUPAC(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
SMILESCC[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C22H29N3O5S/c1-4-21(25(31(3,27)28)19-9-11-20(29-2)12-10-19)22(26)23-17-5-7-18(8-6-17)24-13-15-30-16-14-24/h5-12,21H,4,13-16H2,1-3H3,(H,23,26)/t21-/m1/s1
InChIKeyOGYHJLBZJHQMMF-OAQYLSRUSA-N
MW447.56 g/mol
LogP2.72
Rot. Bonds8

About (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide

(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide (PubChem CID 100523649) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide.

Molecular Properties

Compound Name(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
PubChem CID100523649
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
SMILESCC[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C22H29N3O5S/c1-4-21(25(31(3,27)28)19-9-11-20(29-2)12-10-19)22(26)23-17-5-7-18(8-6-17)24-13-15-30-16-14-24/h5-12,21H,4,13-16H2,1-3H3,(H,23,26)/t21-/m1/s1
InChIKeyOGYHJLBZJHQMMF-OAQYLSRUSA-N
XLogP2.72
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.72
H-Bond Donors ≤ 51
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-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100521477
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100521515
(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
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide
CID 95118747
(2S)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100523891
N-(2,6-dimethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 132659297
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 1143126
2-(4-chloro-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 53284132
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515628
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100534381
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 53284119

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide?
The IUPAC name of (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide (CID 100523649) is (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide.
What is the SMILES notation for (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide?
The canonical SMILES for (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide is CC[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(OC)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide?
The InChIKey is OGYHJLBZJHQMMF-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-4-21(25(31(3,27)28)19-9-11-20(29-2)12-10-19)22(26)23-17-5-7-18(8-6-17)24-13-15-30-16-14-24/h5-12,21H,4,13-16H2,1-3H3,(H,23,26)/t21-/m1/s1.
What are the key properties of (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide?
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide has a molecular weight of 447.56 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide is sourced from PubChem (CID 100523649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).