N-[(4-methoxyphenyl)methyl]-N-methyl-2-(N-methylsulfonyl-3-nitroanilino)propanamide

C19H23N3O6S — CID 132666655

IUPACN-[(4-methoxyphenyl)methyl]-N-methyl-2-(N-methylsulfonyl-3-nitroanilino)propanamide
SMILESCOc1ccc(CN(C)C(=O)C(C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1
InChIInChI=1S/C19H23N3O6S/c1-14(19(23)20(2)13-15-8-10-18(28-3)11-9-15)21(29(4,26)27)16-6-5-7-17(12-16)22(24)25/h5-12,14H,13H2,1-4H3
InChIKeyCVTIYPCLDNYGEH-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.42
Rot. Bonds8

About N-[(4-methoxyphenyl)methyl]-N-methyl-2-(N-methylsulfonyl-3-nitroanilino)propanamide

N-[(4-methoxyphenyl)methyl]-N-methyl-2-(N-methylsulfonyl-3-nitroanilino)propanamide (PubChem CID 132666655) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N-methyl-2-(N-methylsulfonyl-3-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N-methyl-2-(N-methylsulfonyl-3-nitroanilino)propanamide
PubChem CID132666655
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC NameN-[(4-methoxyphenyl)methyl]-N-methyl-2-(N-methylsulfonyl-3-nitroanilino)propanamide
SMILESCOc1ccc(CN(C)C(=O)C(C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1
InChIInChI=1S/C19H23N3O6S/c1-14(19(23)20(2)13-15-8-10-18(28-3)11-9-15)21(29(4,26)27)16-6-5-7-17(12-16)22(24)25/h5-12,14H,13H2,1-4H3
InChIKeyCVTIYPCLDNYGEH-UHFFFAOYSA-N
XLogP2.42
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 132670755
N-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51155108
2-(3-chloro-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 46771727
(2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125067480
N-[(4-methoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1310886
N-[1-(4-ethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 133187797
N-[3-(4-methylphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132666092
3-(4-methoxyphenyl)-N-methyl-N-(3-nitrophenyl)propanamide
CID 75388561
2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132731191
2-methoxy-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 112685838
(2R)-N-methyl-N-[(4-methylphenyl)methyl]-2-(N-methylsulfonylanilino)propanamide
CID 30388969
N-methyl-N-[(4-methylphenyl)methyl]-2-(N-methylsulfonylanilino)propanamide
CID 43905083

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-2-(N-methylsulfonyl-3-nitroanilino)propanamide (CID 132666655) is N-[(4-methoxyphenyl)methyl]-N-methyl-2-(N-methylsulfonyl-3-nitroanilino)propanamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N-methyl-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N-methyl-2-(N-methylsulfonyl-3-nitroanilino)propanamide is COc1ccc(CN(C)C(=O)C(C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N-methyl-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The InChIKey is CVTIYPCLDNYGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-14(19(23)20(2)13-15-8-10-18(28-3)11-9-15)21(29(4,26)27)16-6-5-7-17(12-16)22(24)25/h5-12,14H,13H2,1-4H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-N-methyl-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
N-[(4-methoxyphenyl)methyl]-N-methyl-2-(N-methylsulfonyl-3-nitroanilino)propanamide has a molecular weight of 421.48 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N-methyl-2-(N-methylsulfonyl-3-nitroanilino)propanamide is sourced from PubChem (CID 132666655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).