N-[(2R)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide

C23H29N3O5S2 — CID 40786677

IUPACN-[(2R)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C23H29N3O5S2/c1-17-5-3-7-19(15-17)24-23(28)21(9-14-32-2)25-22(27)18-6-4-8-20(16-18)33(29,30)26-10-12-31-13-11-26/h3-8,15-16,21H,9-14H2,1-2H3,(H,24,28)(H,25,27)/t21-/m1/s1
InChIKeyCXHJGNHZSHQTQP-OAQYLSRUSA-N
MW491.64 g/mol
LogP2.51
Rot. Bonds9

About N-[(2R)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide

N-[(2R)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 40786677) has the molecular formula C23H29N3O5S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-[(2R)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2R)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID40786677
Molecular FormulaC23H29N3O5S2
Molecular Weight491.64 g/mol
Exact Mass491.15
IUPAC NameN-[(2R)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C23H29N3O5S2/c1-17-5-3-7-19(15-17)24-23(28)21(9-14-32-2)25-22(27)18-6-4-8-20(16-18)33(29,30)26-10-12-31-13-11-26/h3-8,15-16,21H,9-14H2,1-2H3,(H,24,28)(H,25,27)/t21-/m1/s1
InChIKeyCXHJGNHZSHQTQP-OAQYLSRUSA-N
XLogP2.51
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 94003862
3-methyl-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55620802
4-methoxy-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoic acid
CID 120702004
N-butan-2-yl-3-morpholin-4-ylsulfonylbenzamide
CID 42906024
N-[(2R)-5-methylhexan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 7688948
N-[1-(3,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 3396838
4-methoxy-N-[(2S)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9341786
N-(3-methylphenyl)-2-(3-morpholin-4-ylsulfonylanilino)acetamide
CID 7409947
N-[3-methyl-1-(3-morpholin-4-ylsulfonylanilino)-1-oxobutan-2-yl]benzamide
CID 4852294
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-3-ylamino)butan-2-yl]benzamide
CID 26591878
(2S)-N-(3-methylphenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)propanamide
CID 7612920
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 2565101

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[(2R)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide (CID 40786677) is N-[(2R)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[(2R)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[(2R)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide is CSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1cccc(C)c1.
What is the InChIKey of N-[(2R)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is CXHJGNHZSHQTQP-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H29N3O5S2/c1-17-5-3-7-19(15-17)24-23(28)21(9-14-32-2)25-22(27)18-6-4-8-20(16-18)33(29,30)26-10-12-31-13-11-26/h3-8,15-16,21H,9-14H2,1-2H3,(H,24,28)(H,25,27)/t21-/m1/s1.
What are the key properties of N-[(2R)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
N-[(2R)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 491.64 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 40786677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).