2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide

C25H27N3O7S — CID 125048873

IUPAC2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(N(CC(=O)N[C@H](C)c2ccccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H27N3O7S/c1-17-9-14-21(15-23(17)28(30)31)36(32,33)27(19-10-12-20(34-3)13-11-19)16-25(29)26-18(2)22-7-5-6-8-24(22)35-4/h5-15,18H,16H2,1-4H3,(H,26,29)/t18-/m1/s1
InChIKeyADLYICTUEFPMCA-GOSISDBHSA-N
MW513.57 g/mol
LogP3.99
Rot. Bonds10

About 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide

2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide (PubChem CID 125048873) has the molecular formula C25H27N3O7S and a molecular weight of 513.57 g/mol. Its IUPAC name is 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
PubChem CID125048873
Molecular FormulaC25H27N3O7S
Molecular Weight513.57 g/mol
Exact Mass513.16
IUPAC Name2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(N(CC(=O)N[C@H](C)c2ccccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H27N3O7S/c1-17-9-14-21(15-23(17)28(30)31)36(32,33)27(19-10-12-20(34-3)13-11-19)16-25(29)26-18(2)22-7-5-6-8-24(22)35-4/h5-15,18H,16H2,1-4H3,(H,26,29)/t18-/m1/s1
InChIKeyADLYICTUEFPMCA-GOSISDBHSA-N
XLogP3.99
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133217825
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43885581
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 43896632
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 24607004
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 99130148
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 30227302
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 133188704
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide
CID 2860878
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 133160554
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 133164937
2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 28548002
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 125048875

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide (CID 125048873) is 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide is COc1ccc(N(CC(=O)N[C@H](C)c2ccccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide?
The InChIKey is ADLYICTUEFPMCA-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27N3O7S/c1-17-9-14-21(15-23(17)28(30)31)36(32,33)27(19-10-12-20(34-3)13-11-19)16-25(29)26-18(2)22-7-5-6-8-24(22)35-4/h5-15,18H,16H2,1-4H3,(H,26,29)/t18-/m1/s1.
What are the key properties of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide?
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide has a molecular weight of 513.57 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 125048873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).