2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide

C24H33N3O4S — CID 53284119

IUPAC2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
SMILESCCC(C(=O)NCc1ccc(N2CCOCC2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C24H33N3O4S/c1-5-23(27(32(4,29)30)22-9-6-18(2)19(3)16-22)24(28)25-17-20-7-10-21(11-8-20)26-12-14-31-15-13-26/h6-11,16,23H,5,12-15,17H2,1-4H3,(H,25,28)
InChIKeyXTBOWSAUCIZFLB-UHFFFAOYSA-N
MW459.61 g/mol
LogP3.00
Rot. Bonds8

About 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide

2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide (PubChem CID 53284119) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
PubChem CID53284119
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
SMILESCCC(C(=O)NCc1ccc(N2CCOCC2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C24H33N3O4S/c1-5-23(27(32(4,29)30)22-9-6-18(2)19(3)16-22)24(28)25-17-20-7-10-21(11-8-20)26-12-14-31-15-13-26/h6-11,16,23H,5,12-15,17H2,1-4H3,(H,25,28)
InChIKeyXTBOWSAUCIZFLB-UHFFFAOYSA-N
XLogP3.00
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 53284132
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 28637029
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132663369
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100521477
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
CID 132663526
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100521515
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 125072410
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(4-ethylphenoxy)ethyl]butanamide
CID 133229549
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100523649
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515628
(2S)-2-[methyl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]-2-phenylacetamide
CID 125058003
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94015378

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide?
The IUPAC name of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide (CID 53284119) is 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide.
What is the SMILES notation for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide?
The canonical SMILES for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide is CCC(C(=O)NCc1ccc(N2CCOCC2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide?
The InChIKey is XTBOWSAUCIZFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-5-23(27(32(4,29)30)22-9-6-18(2)19(3)16-22)24(28)25-17-20-7-10-21(11-8-20)26-12-14-31-15-13-26/h6-11,16,23H,5,12-15,17H2,1-4H3,(H,25,28).
What are the key properties of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide?
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide has a molecular weight of 459.61 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide is sourced from PubChem (CID 53284119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).