2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide

C20H25N3O7S — CID 30247726

IUPAC2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
SMILESCOc1ccc(CCCNC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)cc1
InChIInChI=1S/C20H25N3O7S/c1-29-17-9-6-15(7-10-17)5-4-12-21-20(24)14-22(31(3,27)28)18-13-16(23(25)26)8-11-19(18)30-2/h6-11,13H,4-5,12,14H2,1-3H3,(H,21,24)
InChIKeyBNOSEEMTZUBFJN-UHFFFAOYSA-N
MW451.50 g/mol
LogP2.13
Rot. Bonds11

About 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide

2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide (PubChem CID 30247726) 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-[3-(4-methoxyphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
PubChem CID30247726
Molecular FormulaC20H25N3O7S
Molecular Weight451.50 g/mol
Exact Mass451.14
IUPAC Name2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
SMILESCOc1ccc(CCCNC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)cc1
InChIInChI=1S/C20H25N3O7S/c1-29-17-9-6-15(7-10-17)5-4-12-21-20(24)14-22(31(3,27)28)18-13-16(23(25)26)8-11-19(18)30-2/h6-11,13H,4-5,12,14H2,1-3H3,(H,21,24)
InChIKeyBNOSEEMTZUBFJN-UHFFFAOYSA-N
XLogP2.13
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 46771508
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92686108
N-(3-cyclohexyloxypropyl)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 30247882
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30247845
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 5000921
N-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 53280945
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(3-methoxyphenyl)acetamide
CID 3271893
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 30247873
N-[3-(3-methoxyphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 30230411
N-[(3-fluorophenyl)methyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 53280147
2-(2,4-dichloro-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30246318
N-[(2S)-butan-2-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 124550853

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide?
The IUPAC name of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide (CID 30247726) is 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide.
What is the SMILES notation for 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide?
The canonical SMILES for 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide is COc1ccc(CCCNC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide?
The InChIKey is BNOSEEMTZUBFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O7S/c1-29-17-9-6-15(7-10-17)5-4-12-21-20(24)14-22(31(3,27)28)18-13-16(23(25)26)8-11-19(18)30-2/h6-11,13H,4-5,12,14H2,1-3H3,(H,21,24).
What are the key properties of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide?
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide has a molecular weight of 451.50 g/mol, XLogP of 2.13, 11 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-[3-(4-methoxyphenyl)propyl]acetamide is sourced from PubChem (CID 30247726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).