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

C19H23N3O6S — CID 30230411

IUPACN-[3-(3-methoxyphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCOc1cccc(CCCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1
InChIInChI=1S/C19H23N3O6S/c1-28-18-10-3-6-15(12-18)7-5-11-20-19(23)14-21(29(2,26)27)16-8-4-9-17(13-16)22(24)25/h3-4,6,8-10,12-13H,5,7,11,14H2,1-2H3,(H,20,23)
InChIKeyAWDZNDHMLTXJJI-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.12
Rot. Bonds10

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

N-[3-(3-methoxyphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide (PubChem CID 30230411) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[3-(3-methoxyphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[3-(3-methoxyphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
PubChem CID30230411
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC NameN-[3-(3-methoxyphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCOc1cccc(CCCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1
InChIInChI=1S/C19H23N3O6S/c1-28-18-10-3-6-15(12-18)7-5-11-20-19(23)14-21(29(2,26)27)16-8-4-9-17(13-16)22(24)25/h3-4,6,8-10,12-13H,5,7,11,14H2,1-2H3,(H,20,23)
InChIKeyAWDZNDHMLTXJJI-UHFFFAOYSA-N
XLogP2.12
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-(3-methoxy-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30220067
N-[(4-methoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1310886
N-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126032440
(2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylpropanamide
CID 100519729
N-[3-(3-methoxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 30245413
N-[2-(4-methylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 30230420
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 30218429
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30247726
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 30213762
2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 30277462
2-(3-ethoxy-N-methylsulfonylanilino)-N-[3-(3-methylphenyl)propyl]acetamide
CID 30271635
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[3-(2-methoxyphenyl)propyl]acetamide
CID 30209081

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methoxyphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The IUPAC name of N-[3-(3-methoxyphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide (CID 30230411) is N-[3-(3-methoxyphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide.
What is the SMILES notation for N-[3-(3-methoxyphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The canonical SMILES for N-[3-(3-methoxyphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide is COc1cccc(CCCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1.
What is the InChIKey of N-[3-(3-methoxyphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The InChIKey is AWDZNDHMLTXJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-28-18-10-3-6-15(12-18)7-5-11-20-19(23)14-21(29(2,26)27)16-8-4-9-17(13-16)22(24)25/h3-4,6,8-10,12-13H,5,7,11,14H2,1-2H3,(H,20,23).
What are the key properties of N-[3-(3-methoxyphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
N-[3-(3-methoxyphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide has a molecular weight of 421.48 g/mol, XLogP of 2.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methoxyphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide is sourced from PubChem (CID 30230411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).