2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide

C26H37N3O4S — CID 132677924

IUPAC2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-7-23(26(31)27-5)28(18-22-13-8-11-19(2)17-22)25(30)15-10-16-29(34(6,32)33)24-14-9-12-20(3)21(24)4/h8-9,11-14,17,23H,7,10,15-16,18H2,1-6H3,(H,27,31)
InChIKeyBEAYHGKMEAJRRW-UHFFFAOYSA-N
MW487.67 g/mol
LogP3.71
Rot. Bonds11

About 2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide

2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132677924) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is 2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
PubChem CID132677924
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-7-23(26(31)27-5)28(18-22-13-8-11-19(2)17-22)25(30)15-10-16-29(34(6,32)33)24-14-9-12-20(3)21(24)4/h8-9,11-14,17,23H,7,10,15-16,18H2,1-6H3,(H,27,31)
InChIKeyBEAYHGKMEAJRRW-UHFFFAOYSA-N
XLogP3.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 100675591
2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132680451
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 133227706
(2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100556220
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 100681931
(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 125067042
2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132678372
2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680768
(2S)-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100582924
2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132730963
2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132675827
4-(2-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132627208

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide (CID 132677924) is 2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O.
What is the InChIKey of 2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is BEAYHGKMEAJRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-7-23(26(31)27-5)28(18-22-13-8-11-19(2)17-22)25(30)15-10-16-29(34(6,32)33)24-14-9-12-20(3)21(24)4/h8-9,11-14,17,23H,7,10,15-16,18H2,1-6H3,(H,27,31).
What are the key properties of 2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 487.67 g/mol, XLogP of 3.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132677924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).