(2S)-2-[methyl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]-2-phenylacetamide

C21H27N3O4S — CID 125058003

IUPAC(2S)-2-[methyl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]-2-phenylacetamide
SMILESCN([C@H](C(=O)NCc1ccc(N2CCOCC2)cc1)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C21H27N3O4S/c1-23(29(2,26)27)20(18-6-4-3-5-7-18)21(25)22-16-17-8-10-19(11-9-17)24-12-14-28-15-13-24/h3-11,20H,12-16H2,1-2H3,(H,22,25)/t20-/m0/s1
InChIKeyNVSMSORATGDOHC-FQEVSTJZSA-N
MW417.53 g/mol
LogP1.77
Rot. Bonds7

About (2S)-2-[methyl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]-2-phenylacetamide

(2S)-2-[methyl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]-2-phenylacetamide (PubChem CID 125058003) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is (2S)-2-[methyl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[methyl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]-2-phenylacetamide
PubChem CID125058003
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name(2S)-2-[methyl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]-2-phenylacetamide
SMILESCN([C@H](C(=O)NCc1ccc(N2CCOCC2)cc1)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C21H27N3O4S/c1-23(29(2,26)27)20(18-6-4-3-5-7-18)21(25)22-16-17-8-10-19(11-9-17)24-12-14-28-15-13-24/h3-11,20H,12-16H2,1-2H3,(H,22,25)/t20-/m0/s1
InChIKeyNVSMSORATGDOHC-FQEVSTJZSA-N
XLogP1.77
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 51.77
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

(2S)-2-[methyl(methylsulfonyl)amino]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-phenylacetamide
CID 125049776
(2R)-2-[methyl(methylsulfonyl)amino]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-phenylacetamide
CID 125049780
2-[methyl(methylsulfonyl)amino]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2-phenylacetamide
CID 133190535
N-[(4-chlorophenyl)methyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
CID 133160999
(2R)-2-(dimethylamino)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-phenylacetamide
CID 52522894
2-(dimethylamino)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-phenylacetamide
CID 51127553
2-[methyl(methylsulfonyl)amino]-2-phenyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 133166793
(2S)-2-[methyl(methylsulfonyl)amino]-2-phenyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 125074946
(2S)-2-[methyl(methylsulfonyl)amino]-2-phenyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 125072960
2-[benzenesulfonyl(methyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]acetamide
CID 94538736
2-(4-chloro-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 53284132
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 53284119

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]-2-phenylacetamide?
The IUPAC name of (2S)-2-[methyl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]-2-phenylacetamide (CID 125058003) is (2S)-2-[methyl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[methyl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]-2-phenylacetamide?
The canonical SMILES for (2S)-2-[methyl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]-2-phenylacetamide is CN([C@H](C(=O)NCc1ccc(N2CCOCC2)cc1)c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[methyl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]-2-phenylacetamide?
The InChIKey is NVSMSORATGDOHC-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-23(29(2,26)27)20(18-6-4-3-5-7-18)21(25)22-16-17-8-10-19(11-9-17)24-12-14-28-15-13-24/h3-11,20H,12-16H2,1-2H3,(H,22,25)/t20-/m0/s1.
What are the key properties of (2S)-2-[methyl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]-2-phenylacetamide?
(2S)-2-[methyl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]-2-phenylacetamide has a molecular weight of 417.53 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]-2-phenylacetamide is sourced from PubChem (CID 125058003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).