2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide

C25H33N3O5S — CID 133160858

IUPAC2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1cc(C)cc(N(CCCC(=O)Nc2ccccc2C(=O)NCC2CCCO2)S(C)(=O)=O)c1
InChIInChI=1S/C25H33N3O5S/c1-18-14-19(2)16-20(15-18)28(34(3,31)32)12-6-11-24(29)27-23-10-5-4-9-22(23)25(30)26-17-21-8-7-13-33-21/h4-5,9-10,14-16,21H,6-8,11-13,17H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyGHLMCSZGMOHFPB-UHFFFAOYSA-N
MW487.62 g/mol
LogP3.40
Rot. Bonds10

About 2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide

2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 133160858) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is 2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID133160858
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1cc(C)cc(N(CCCC(=O)Nc2ccccc2C(=O)NCC2CCCO2)S(C)(=O)=O)c1
InChIInChI=1S/C25H33N3O5S/c1-18-14-19(2)16-20(15-18)28(34(3,31)32)12-6-11-24(29)27-23-10-5-4-9-22(23)25(30)26-17-21-8-7-13-33-21/h4-5,9-10,14-16,21H,6-8,11-13,17H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyGHLMCSZGMOHFPB-UHFFFAOYSA-N
XLogP3.40
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-methoxy-N-methylsulfonylanilino)butanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 125058359
4-(3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 40742865
2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40986070
2-[[2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 43900791
2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 125052952
2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 100608134
methyl 4-oxo-4-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate
CID 7248308
2-[[2-(2,4-dimethylphenyl)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 133200000
N-[[(2S)-oxolan-2-yl]methyl]-2-(4-phenoxybutanoylamino)benzamide
CID 41145376
2-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 125057642
2-[(3-methylbenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7378718
2-(3-cyclohexylpropanoylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17321079

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide (CID 133160858) is 2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide is Cc1cc(C)cc(N(CCCC(=O)Nc2ccccc2C(=O)NCC2CCCO2)S(C)(=O)=O)c1.
What is the InChIKey of 2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is GHLMCSZGMOHFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-18-14-19(2)16-20(15-18)28(34(3,31)32)12-6-11-24(29)27-23-10-5-4-9-22(23)25(30)26-17-21-8-7-13-33-21/h4-5,9-10,14-16,21H,6-8,11-13,17H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of 2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 487.62 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 133160858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).