(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide

C21H26ClN3O4S — CID 100520391

IUPAC(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H26ClN3O4S/c1-15-4-5-17(22)14-20(15)25(30(3,27)28)16(2)21(26)23-18-6-8-19(9-7-18)24-10-12-29-13-11-24/h4-9,14,16H,10-13H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyZLQJRSVCVVKHBV-INIZCTEOSA-N
MW451.98 g/mol
LogP3.28
Rot. Bonds6

About (2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide

(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 100520391) has the molecular formula C21H26ClN3O4S and a molecular weight of 451.98 g/mol. Its IUPAC name is (2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID100520391
Molecular FormulaC21H26ClN3O4S
Molecular Weight451.98 g/mol
Exact Mass451.13
IUPAC Name(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H26ClN3O4S/c1-15-4-5-17(22)14-20(15)25(30(3,27)28)16(2)21(26)23-18-6-8-19(9-7-18)24-10-12-29-13-11-24/h4-9,14,16H,10-13H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyZLQJRSVCVVKHBV-INIZCTEOSA-N
XLogP3.28
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 53.28
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

(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-morpholin-4-ylphenyl)propanamide
CID 100520380
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100503371
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166814
(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 92764440
(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
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133190417
(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-cyclopropylpropanamide
CID 41466602
2-(2-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166753
(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 100541457
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100502761

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of (2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide (CID 100520391) is (2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide is Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is ZLQJRSVCVVKHBV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26ClN3O4S/c1-15-4-5-17(22)14-20(15)25(30(3,27)28)16(2)21(26)23-18-6-8-19(9-7-18)24-10-12-29-13-11-24/h4-9,14,16H,10-13H2,1-3H3,(H,23,26)/t16-/m0/s1.
What are the key properties of (2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide?
(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 451.98 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 100520391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).