2-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propylbenzamide

C23H31N3O4S — CID 132673565

IUPAC2-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccccc1NC(=O)C(CC)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C23H31N3O4S/c1-6-12-24-22(27)19-10-8-9-11-20(19)25-23(28)21(7-2)26(31(5,29)30)18-14-16(3)13-17(4)15-18/h8-11,13-15,21H,6-7,12H2,1-5H3,(H,24,27)(H,25,28)
InChIKeyZXFUOYJPICWJMY-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.63
Rot. Bonds9

About 2-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propylbenzamide

2-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propylbenzamide (PubChem CID 132673565) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propylbenzamide.

Molecular Properties

Compound Name2-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propylbenzamide
PubChem CID132673565
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name2-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccccc1NC(=O)C(CC)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C23H31N3O4S/c1-6-12-24-22(27)19-10-8-9-11-20(19)25-23(28)21(7-2)26(31(5,29)30)18-14-16(3)13-17(4)15-18/h8-11,13-15,21H,6-7,12H2,1-5H3,(H,24,27)(H,25,28)
InChIKeyZXFUOYJPICWJMY-UHFFFAOYSA-N
XLogP3.63
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 132658860
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]benzamide
CID 98055539
N-(2-bromophenyl)-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 132667710
2-[[(2R)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 98055495
2-[[(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 2222477
ethyl 2-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 132669534
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-propylpropanamide
CID 43834723
N-(3-chlorophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132660103
2-(2-methylpropanoylamino)-N-propylbenzamide
CID 31287518
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide
CID 132658818
2-methyl-3-[2-(N-methylsulfonylanilino)butanoylamino]benzamide
CID 53282974
N-(5-chloro-2-methoxyphenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132667648

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propylbenzamide?
The IUPAC name of 2-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propylbenzamide (CID 132673565) is 2-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propylbenzamide.
What is the SMILES notation for 2-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propylbenzamide?
The canonical SMILES for 2-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propylbenzamide is CCCNC(=O)c1ccccc1NC(=O)C(CC)N(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propylbenzamide?
The InChIKey is ZXFUOYJPICWJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-6-12-24-22(27)19-10-8-9-11-20(19)25-23(28)21(7-2)26(31(5,29)30)18-14-16(3)13-17(4)15-18/h8-11,13-15,21H,6-7,12H2,1-5H3,(H,24,27)(H,25,28).
What are the key properties of 2-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propylbenzamide?
2-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propylbenzamide has a molecular weight of 445.59 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propylbenzamide is sourced from PubChem (CID 132673565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).