4-chloro-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide

C23H28ClN3O5S — CID 166205907

IUPAC4-chloro-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
SMILESCc1cc(N2CCOCC2)ccc1NC(=O)C(CCS(C)(=O)=O)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H28ClN3O5S/c1-16-15-19(27-10-12-32-13-11-27)7-8-20(16)25-23(29)21(9-14-33(2,30)31)26-22(28)17-3-5-18(24)6-4-17/h3-8,15,21H,9-14H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyRPAHZPYRHKYJEZ-UHFFFAOYSA-N
MW494.01 g/mol
LogP2.66
Rot. Bonds8

About 4-chloro-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide

4-chloro-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide (PubChem CID 166205907) has the molecular formula C23H28ClN3O5S and a molecular weight of 494.01 g/mol. Its IUPAC name is 4-chloro-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
PubChem CID166205907
Molecular FormulaC23H28ClN3O5S
Molecular Weight494.01 g/mol
Exact Mass493.14
IUPAC Name4-chloro-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
SMILESCc1cc(N2CCOCC2)ccc1NC(=O)C(CCS(C)(=O)=O)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H28ClN3O5S/c1-16-15-19(27-10-12-32-13-11-27)7-8-20(16)25-23(29)21(9-14-33(2,30)31)26-22(28)17-3-5-18(24)6-4-17/h3-8,15,21H,9-14H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyRPAHZPYRHKYJEZ-UHFFFAOYSA-N
XLogP2.66
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 52.66
H-Bond Donors ≤ 52
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

3-methyl-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55620802
4-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9210184
(2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid
CID 119244235
4,5-dichloro-1-methyl-N-(2-methyl-4-morpholin-4-ylphenyl)pyrrole-2-carboxamide
CID 154773651
4-chloro-N-[1-[2-(ethylamino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 119504716
N-(2-methyl-4-morpholin-4-ylphenyl)thiophene-3-carboxamide
CID 39267225
1-tert-butyl-3-(2-methyl-4-morpholin-4-ylphenyl)urea
CID 78896475
(2R)-2-(carbamoylamino)-N-(2,4-dimorpholin-4-ylphenyl)-4-methylsulfanylbutanamide
CID 40974690
4-[(2,3-dimethylphenyl)sulfamoyl]-N-(2-methyl-4-morpholin-4-ylphenyl)benzamide
CID 37317926
4-bromo-N-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrole-2-carboxamide
CID 55620636
2-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide
CID 78775437
4-tert-butyl-N-[(2S)-4-methylsulfanyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]benzamide
CID 25353454

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide (CID 166205907) is 4-chloro-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide is Cc1cc(N2CCOCC2)ccc1NC(=O)C(CCS(C)(=O)=O)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The InChIKey is RPAHZPYRHKYJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O5S/c1-16-15-19(27-10-12-32-13-11-27)7-8-20(16)25-23(29)21(9-14-33(2,30)31)26-22(28)17-3-5-18(24)6-4-17/h3-8,15,21H,9-14H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of 4-chloro-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
4-chloro-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide has a molecular weight of 494.01 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 166205907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).