2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide

C22H28N2O7S — CID 3121372

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H28N2O7S/c1-28-17-8-6-16(7-9-17)24(15-22(25)23-14-18-5-4-12-31-18)32(26,27)19-10-11-20(29-2)21(13-19)30-3/h6-11,13,18H,4-5,12,14-15H2,1-3H3,(H,23,25)
InChIKeySCXPGWWLWAANJQ-UHFFFAOYSA-N
MW464.54 g/mol
LogP2.20
Rot. Bonds10

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3121372) has the molecular formula C22H28N2O7S and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3121372
Molecular FormulaC22H28N2O7S
Molecular Weight464.54 g/mol
Exact Mass464.16
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H28N2O7S/c1-28-17-8-6-16(7-9-17)24(15-22(25)23-14-18-5-4-12-31-18)32(26,27)19-10-11-20(29-2)21(13-19)30-3/h6-11,13,18H,4-5,12,14-15H2,1-3H3,(H,23,25)
InChIKeySCXPGWWLWAANJQ-UHFFFAOYSA-N
XLogP2.20
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2928616
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1006725
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2898535
2-(4-methoxy-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 815924
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1143041
2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3144112
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1143002
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1357592
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(oxolan-2-ylmethyl)acetamide
CID 662297
2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 26815378
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide
CID 126392238
4-(4-methoxy-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 125052199

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide (CID 3121372) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide is COc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is SCXPGWWLWAANJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7S/c1-28-17-8-6-16(7-9-17)24(15-22(25)23-14-18-5-4-12-31-18)32(26,27)19-10-11-20(29-2)21(13-19)30-3/h6-11,13,18H,4-5,12,14-15H2,1-3H3,(H,23,25).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 464.54 g/mol, XLogP of 2.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3121372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).