2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide

C20H25N3O7S — CID 46771508

IUPAC2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1ccc(OC(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C20H25N3O7S/c1-14(2)30-17-8-5-15(6-9-17)12-21-20(24)13-22(31(4,27)28)18-11-16(23(25)26)7-10-19(18)29-3/h5-11,14H,12-13H2,1-4H3,(H,21,24)
InChIKeyUGYDCLNHSYMPOY-UHFFFAOYSA-N
MW451.50 g/mol
LogP2.47
Rot. Bonds10

About 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide

2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide (PubChem CID 46771508) has the molecular formula C20H25N3O7S and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
PubChem CID46771508
Molecular FormulaC20H25N3O7S
Molecular Weight451.50 g/mol
Exact Mass451.14
IUPAC Name2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1ccc(OC(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C20H25N3O7S/c1-14(2)30-17-8-5-15(6-9-17)12-21-20(24)13-22(31(4,27)28)18-11-16(23(25)26)7-10-19(18)29-3/h5-11,14H,12-13H2,1-4H3,(H,21,24)
InChIKeyUGYDCLNHSYMPOY-UHFFFAOYSA-N
XLogP2.47
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.47
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-(2-methoxy-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 46772898
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30247726
N-[(3-fluorophenyl)methyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 53280147
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 5000921
N-[(2S)-butan-2-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 124550853
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92686108
propan-2-yl 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetate
CID 50893989
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(pyridin-2-ylmethyl)acetamide
CID 53280126
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 3470704
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 30222084
N-benzyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide
CID 2301794
N-benzyl-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide
CID 1102401

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide?
The IUPAC name of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide (CID 46771508) is 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1ccc(OC(C)C)cc1)S(C)(=O)=O.
What is the InChIKey of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide?
The InChIKey is UGYDCLNHSYMPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O7S/c1-14(2)30-17-8-5-15(6-9-17)12-21-20(24)13-22(31(4,27)28)18-11-16(23(25)26)7-10-19(18)29-3/h5-11,14H,12-13H2,1-4H3,(H,21,24).
What are the key properties of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide?
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide has a molecular weight of 451.50 g/mol, XLogP of 2.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide is sourced from PubChem (CID 46771508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).