1,2-dimethoxy-4-[2-[[2-[methyl(sulfinato)amino]phenyl]methylamino]-2-oxoethyl]benzene

C18H21N2O5S- — CID 174837834

IUPAC1,2-dimethoxy-4-[2-[[2-[methyl(sulfinato)amino]phenyl]methylamino]-2-oxoethyl]benzene
SMILESCOc1ccc(CC(=O)NCc2ccccc2N(C)S(=O)[O-])cc1OC
InChIInChI=1S/C18H22N2O5S/c1-20(26(22)23)15-7-5-4-6-14(15)12-19-18(21)11-13-8-9-16(24-2)17(10-13)25-3/h4-10H,11-12H2,1-3H3,(H,19,21)(H,22,23)/p-1
InChIKeyFFJTXULLFNKATA-UHFFFAOYSA-M
MW377.44 g/mol
LogP1.79
Rot. Bonds8

About 1,2-dimethoxy-4-[2-[[2-[methyl(sulfinato)amino]phenyl]methylamino]-2-oxoethyl]benzene

1,2-dimethoxy-4-[2-[[2-[methyl(sulfinato)amino]phenyl]methylamino]-2-oxoethyl]benzene (PubChem CID 174837834) has the molecular formula C18H21N2O5S- and a molecular weight of 377.44 g/mol. Its IUPAC name is 1,2-dimethoxy-4-[2-[[2-[methyl(sulfinato)amino]phenyl]methylamino]-2-oxoethyl]benzene.

Molecular Properties

Compound Name1,2-dimethoxy-4-[2-[[2-[methyl(sulfinato)amino]phenyl]methylamino]-2-oxoethyl]benzene
PubChem CID174837834
Molecular FormulaC18H21N2O5S-
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name1,2-dimethoxy-4-[2-[[2-[methyl(sulfinato)amino]phenyl]methylamino]-2-oxoethyl]benzene
SMILESCOc1ccc(CC(=O)NCc2ccccc2N(C)S(=O)[O-])cc1OC
InChIInChI=1S/C18H22N2O5S/c1-20(26(22)23)15-7-5-4-6-14(15)12-19-18(21)11-13-8-9-16(24-2)17(10-13)25-3/h4-10H,11-12H2,1-3H3,(H,19,21)(H,22,23)/p-1
InChIKeyFFJTXULLFNKATA-UHFFFAOYSA-M
XLogP1.79
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483239
2-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9242490
N-[(3,4-dimethoxyphenyl)methyl]-3-(2-methylphenyl)propanamide
CID 110755878
2-(3,4-dimethoxyphenyl)-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 46464992
N-[(3,4-dimethoxyphenyl)methyl]-N'-[(2-fluorophenyl)methyl]propanediamide
CID 108946228
2-(3-chloro-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 110767041
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(3-methoxy-4-methylphenyl)acetamide
CID 55549362
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 110780829
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9269129
2-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 113199047
N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-2-ethylbutanamide
CID 108542599
N-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 710725

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-4-[2-[[2-[methyl(sulfinato)amino]phenyl]methylamino]-2-oxoethyl]benzene?
The IUPAC name of 1,2-dimethoxy-4-[2-[[2-[methyl(sulfinato)amino]phenyl]methylamino]-2-oxoethyl]benzene (CID 174837834) is 1,2-dimethoxy-4-[2-[[2-[methyl(sulfinato)amino]phenyl]methylamino]-2-oxoethyl]benzene.
What is the SMILES notation for 1,2-dimethoxy-4-[2-[[2-[methyl(sulfinato)amino]phenyl]methylamino]-2-oxoethyl]benzene?
The canonical SMILES for 1,2-dimethoxy-4-[2-[[2-[methyl(sulfinato)amino]phenyl]methylamino]-2-oxoethyl]benzene is COc1ccc(CC(=O)NCc2ccccc2N(C)S(=O)[O-])cc1OC.
What is the InChIKey of 1,2-dimethoxy-4-[2-[[2-[methyl(sulfinato)amino]phenyl]methylamino]-2-oxoethyl]benzene?
The InChIKey is FFJTXULLFNKATA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22N2O5S/c1-20(26(22)23)15-7-5-4-6-14(15)12-19-18(21)11-13-8-9-16(24-2)17(10-13)25-3/h4-10H,11-12H2,1-3H3,(H,19,21)(H,22,23)/p-1.
What are the key properties of 1,2-dimethoxy-4-[2-[[2-[methyl(sulfinato)amino]phenyl]methylamino]-2-oxoethyl]benzene?
1,2-dimethoxy-4-[2-[[2-[methyl(sulfinato)amino]phenyl]methylamino]-2-oxoethyl]benzene has a molecular weight of 377.44 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-[2-[[2-[methyl(sulfinato)amino]phenyl]methylamino]-2-oxoethyl]benzene is sourced from PubChem (CID 174837834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).