2-[benzyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

C25H35N3O4S — CID 132943655

IUPAC2-[benzyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C25H35N3O4S/c1-7-22(25(30)26-18(2)3)27(16-21-13-9-8-10-14-21)24(29)17-28(33(6,31)32)23-15-11-12-19(4)20(23)5/h8-15,18,22H,7,16-17H2,1-6H3,(H,26,30)
InChIKeyRYMSSIAYLWKJGV-UHFFFAOYSA-N
MW473.64 g/mol
LogP3.40
Rot. Bonds10

About 2-[benzyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

2-[benzyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132943655) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is 2-[benzyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
PubChem CID132943655
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Name2-[benzyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C25H35N3O4S/c1-7-22(25(30)26-18(2)3)27(16-21-13-9-8-10-14-21)24(29)17-28(33(6,31)32)23-15-11-12-19(4)20(23)5/h8-15,18,22H,7,16-17H2,1-6H3,(H,26,30)
InChIKeyRYMSSIAYLWKJGV-UHFFFAOYSA-N
XLogP3.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132681201
2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132986072
(2R)-2-[benzyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100730585
2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192141
(2S)-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100503367
(2R)-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125067605
2-[benzyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132673582
(2R)-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125069034
(2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100729386
2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132677881
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125069630
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125069631

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[benzyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (CID 132943655) is 2-[benzyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is RYMSSIAYLWKJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-7-22(25(30)26-18(2)3)27(16-21-13-9-8-10-14-21)24(29)17-28(33(6,31)32)23-15-11-12-19(4)20(23)5/h8-15,18,22H,7,16-17H2,1-6H3,(H,26,30).
What are the key properties of 2-[benzyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
2-[benzyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 473.64 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132943655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).