2-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C29H33N3O5S — CID 125057642

IUPAC2-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1)S(C)(=O)=O
InChIInChI=1S/C29H33N3O5S/c1-20-8-6-9-21(2)27(20)32(38(3,35)36)19-22-13-15-23(16-14-22)28(33)31-26-12-5-4-11-25(26)29(34)30-18-24-10-7-17-37-24/h4-6,8-9,11-16,24H,7,10,17-19H2,1-3H3,(H,30,34)(H,31,33)/t24-/m1/s1
InChIKeyOAKLHECZAQUDSU-XMMPIXPASA-N
MW535.67 g/mol
LogP4.43
Rot. Bonds9

About 2-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

2-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 125057642) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is 2-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID125057642
Molecular FormulaC29H33N3O5S
Molecular Weight535.67 g/mol
Exact Mass535.21
IUPAC Name2-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1)S(C)(=O)=O
InChIInChI=1S/C29H33N3O5S/c1-20-8-6-9-21(2)27(20)32(38(3,35)36)19-22-13-15-23(16-14-22)28(33)31-26-12-5-4-11-25(26)29(34)30-18-24-10-7-17-37-24/h4-6,8-9,11-16,24H,7,10,17-19H2,1-3H3,(H,30,34)(H,31,33)/t24-/m1/s1
InChIKeyOAKLHECZAQUDSU-XMMPIXPASA-N
XLogP4.43
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide with MolForge

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Related Compounds

2-[(4-fluorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7378690
N-[[(2R)-oxolan-2-yl]methyl]-2-[[4-(pyrrolidin-1-ylsulfonylmethyl)benzoyl]amino]benzamide
CID 92672920
3-benzamido-4-methyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17226585
2-[(3-methylbenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7378718
N-(oxolan-2-ylmethyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 43013842
2-[[4-(azepan-1-ylmethyl)benzoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 38100664
2-[(4-cyanobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 43013852
2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133160858
2-[[3-(methylsulfamoyl)benzoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 133231300
2-[(3-benzamidobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17321274
N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 46542044
N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]naphthalene-1-carboxamide
CID 1319633

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 125057642) is 2-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is OAKLHECZAQUDSU-XMMPIXPASA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-20-8-6-9-21(2)27(20)32(38(3,35)36)19-22-13-15-23(16-14-22)28(33)31-26-12-5-4-11-25(26)29(34)30-18-24-10-7-17-37-24/h4-6,8-9,11-16,24H,7,10,17-19H2,1-3H3,(H,30,34)(H,31,33)/t24-/m1/s1.
What are the key properties of 2-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
2-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 535.67 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 125057642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).