N-methyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide

C24H33N3O4S — CID 132675867

IUPACN-methyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C24H33N3O4S/c1-17(2)20-11-13-22(14-12-20)27(32(6,30)31)16-23(28)26(19(4)24(29)25-5)15-21-10-8-7-9-18(21)3/h7-14,17,19H,15-16H2,1-6H3,(H,25,29)
InChIKeyKXYWDRHMIXQABH-UHFFFAOYSA-N
MW459.61 g/mol
LogP3.05
Rot. Bonds9

About N-methyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide

N-methyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide (PubChem CID 132675867) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is N-methyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-methyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
PubChem CID132675867
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC NameN-methyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C24H33N3O4S/c1-17(2)20-11-13-22(14-12-20)27(32(6,30)31)16-23(28)26(19(4)24(29)25-5)15-21-10-8-7-9-18(21)3/h7-14,17,19H,15-16H2,1-6H3,(H,25,29)
InChIKeyKXYWDRHMIXQABH-UHFFFAOYSA-N
XLogP3.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125048895
(2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125049503
(2S)-N-methyl-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100569804
(2R)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055466
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132683795
2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132674202
(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 125104801
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132945629
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132678973
(2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 125043606
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132679047
N-butyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132723351

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?
The IUPAC name of N-methyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide (CID 132675867) is N-methyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-methyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-methyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide is CNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O.
What is the InChIKey of N-methyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?
The InChIKey is KXYWDRHMIXQABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-17(2)20-11-13-22(14-12-20)27(32(6,30)31)16-23(28)26(19(4)24(29)25-5)15-21-10-8-7-9-18(21)3/h7-14,17,19H,15-16H2,1-6H3,(H,25,29).
What are the key properties of N-methyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?
N-methyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide has a molecular weight of 459.61 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132675867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).