2-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C23H29N3O7S — CID 100559763

IUPAC2-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1OC
InChIInChI=1S/C23H29N3O7S/c1-26(34(29,30)17-10-11-20(31-2)21(13-17)32-3)15-22(27)25-19-9-5-4-8-18(19)23(28)24-14-16-7-6-12-33-16/h4-5,8-11,13,16H,6-7,12,14-15H2,1-3H3,(H,24,28)(H,25,27)/t16-/m0/s1
InChIKeyGWCKWANZLADYJB-INIZCTEOSA-N
MW491.57 g/mol
LogP1.87
Rot. Bonds10

About 2-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

2-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 100559763) has the molecular formula C23H29N3O7S and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID100559763
Molecular FormulaC23H29N3O7S
Molecular Weight491.57 g/mol
Exact Mass491.17
IUPAC Name2-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1OC
InChIInChI=1S/C23H29N3O7S/c1-26(34(29,30)17-10-11-20(31-2)21(13-17)32-3)15-22(27)25-19-9-5-4-8-18(19)23(28)24-14-16-7-6-12-33-16/h4-5,8-11,13,16H,6-7,12,14-15H2,1-3H3,(H,24,28)(H,25,27)/t16-/m0/s1
InChIKeyGWCKWANZLADYJB-INIZCTEOSA-N
XLogP1.87
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 43900777
2-[3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133235368
2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40986070
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1006725
2-[[2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 43900791
2-[(2-methoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133204331
methyl 4-oxo-4-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate
CID 7248308
N-(oxolan-2-ylmethyl)-2-[[2-(2,4,5-trimethylphenoxy)acetyl]amino]benzamide
CID 17361745
2-[(2,5-dimethoxyphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8843784
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3121372
2-methoxy-N-(oxolan-2-ylmethyl)-5-sulfamoylbenzamide
CID 4883084
2-[(4-methoxy-2,3-dimethylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133202124

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 100559763) is 2-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1OC.
What is the InChIKey of 2-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is GWCKWANZLADYJB-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29N3O7S/c1-26(34(29,30)17-10-11-20(31-2)21(13-17)32-3)15-22(27)25-19-9-5-4-8-18(19)23(28)24-14-16-7-6-12-33-16/h4-5,8-11,13,16H,6-7,12,14-15H2,1-3H3,(H,24,28)(H,25,27)/t16-/m0/s1.
What are the key properties of 2-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
2-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 491.57 g/mol, XLogP of 1.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 100559763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).