2-[2-[[2-ethyl-6-methyl-4-(methylaminooxy)phenyl]sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(3-methylpyrrolidin-1-yl)phenyl]methyl]acetamide

C28H42N4O5S — CID 143632359

IUPAC2-[2-[[2-ethyl-6-methyl-4-(methylaminooxy)phenyl]sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(3-methylpyrrolidin-1-yl)phenyl]methyl]acetamide
SMILESCCc1cc(ONC)cc(C)c1S(=O)(=O)N(C)CCOCC(=O)N(C)Cc1ccc(N2CCC(C)C2)cc1
InChIInChI=1S/C28H42N4O5S/c1-7-24-17-26(37-29-4)16-22(3)28(24)38(34,35)31(6)14-15-36-20-27(33)30(5)19-23-8-10-25(11-9-23)32-13-12-21(2)18-32/h8-11,16-17,21,29H,7,12-15,18-20H2,1-6H3
InChIKeyVQRZCDDCSFAJSS-UHFFFAOYSA-N
MW546.73 g/mol
LogP3.21
Rot. Bonds13

About 2-[2-[[2-ethyl-6-methyl-4-(methylaminooxy)phenyl]sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(3-methylpyrrolidin-1-yl)phenyl]methyl]acetamide

2-[2-[[2-ethyl-6-methyl-4-(methylaminooxy)phenyl]sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(3-methylpyrrolidin-1-yl)phenyl]methyl]acetamide (PubChem CID 143632359) has the molecular formula C28H42N4O5S and a molecular weight of 546.73 g/mol. Its IUPAC name is 2-[2-[[2-ethyl-6-methyl-4-(methylaminooxy)phenyl]sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(3-methylpyrrolidin-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-[[2-ethyl-6-methyl-4-(methylaminooxy)phenyl]sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(3-methylpyrrolidin-1-yl)phenyl]methyl]acetamide
PubChem CID143632359
Molecular FormulaC28H42N4O5S
Molecular Weight546.73 g/mol
Exact Mass546.29
IUPAC Name2-[2-[[2-ethyl-6-methyl-4-(methylaminooxy)phenyl]sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(3-methylpyrrolidin-1-yl)phenyl]methyl]acetamide
SMILESCCc1cc(ONC)cc(C)c1S(=O)(=O)N(C)CCOCC(=O)N(C)Cc1ccc(N2CCC(C)C2)cc1
InChIInChI=1S/C28H42N4O5S/c1-7-24-17-26(37-29-4)16-22(3)28(24)38(34,35)31(6)14-15-36-20-27(33)30(5)19-23-8-10-25(11-9-23)32-13-12-21(2)18-32/h8-11,16-17,21,29H,7,12-15,18-20H2,1-6H3
InChIKeyVQRZCDDCSFAJSS-UHFFFAOYSA-N
XLogP3.21
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.73
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 59597702
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[1-(1-methylpyridin-1-ium-4-yl)piperidin-4-yl]methyl]acetamide iodide
CID 162339691
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]acetamide;N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine;hydrochloride
CID 162116571
4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide
CID 58116179
N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide
CID 59597502
N-(cyclohexylmethyl)-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 68643504
N-(4,5-dihydro-1H-imidazol-2-yl)-4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzamide
CID 70803851
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(2-propyl-3H-benzimidazol-5-yl)methyl]acetamide
CID 59597572
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetamide
CID 59597780
N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[2-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]ethoxy]acetamide
CID 143632519
N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;methane;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxymethyl formate;2-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine
CID 162206478
N-[[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 59597755

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-ethyl-6-methyl-4-(methylaminooxy)phenyl]sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(3-methylpyrrolidin-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-[2-[[2-ethyl-6-methyl-4-(methylaminooxy)phenyl]sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(3-methylpyrrolidin-1-yl)phenyl]methyl]acetamide (CID 143632359) is 2-[2-[[2-ethyl-6-methyl-4-(methylaminooxy)phenyl]sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(3-methylpyrrolidin-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[2-[[2-ethyl-6-methyl-4-(methylaminooxy)phenyl]sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(3-methylpyrrolidin-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[2-[[2-ethyl-6-methyl-4-(methylaminooxy)phenyl]sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(3-methylpyrrolidin-1-yl)phenyl]methyl]acetamide is CCc1cc(ONC)cc(C)c1S(=O)(=O)N(C)CCOCC(=O)N(C)Cc1ccc(N2CCC(C)C2)cc1.
What is the InChIKey of 2-[2-[[2-ethyl-6-methyl-4-(methylaminooxy)phenyl]sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(3-methylpyrrolidin-1-yl)phenyl]methyl]acetamide?
The InChIKey is VQRZCDDCSFAJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O5S/c1-7-24-17-26(37-29-4)16-22(3)28(24)38(34,35)31(6)14-15-36-20-27(33)30(5)19-23-8-10-25(11-9-23)32-13-12-21(2)18-32/h8-11,16-17,21,29H,7,12-15,18-20H2,1-6H3.
What are the key properties of 2-[2-[[2-ethyl-6-methyl-4-(methylaminooxy)phenyl]sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(3-methylpyrrolidin-1-yl)phenyl]methyl]acetamide?
2-[2-[[2-ethyl-6-methyl-4-(methylaminooxy)phenyl]sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(3-methylpyrrolidin-1-yl)phenyl]methyl]acetamide has a molecular weight of 546.73 g/mol, XLogP of 3.21, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-ethyl-6-methyl-4-(methylaminooxy)phenyl]sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(3-methylpyrrolidin-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 143632359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).