N-[1-(2-methylphenoxy)propan-2-yl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide

C20H25N3O6S — CID 132670545

IUPACN-[1-(2-methylphenoxy)propan-2-yl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
SMILESCc1ccccc1OCC(C)NC(=O)C(C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C20H25N3O6S/c1-14-8-5-6-11-19(14)29-13-15(2)21-20(24)16(3)22(30(4,27)28)17-9-7-10-18(12-17)23(25)26/h5-12,15-16H,13H2,1-4H3,(H,21,24)
InChIKeyYALUAKKRCDMBFY-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.64
Rot. Bonds9

About N-[1-(2-methylphenoxy)propan-2-yl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide

N-[1-(2-methylphenoxy)propan-2-yl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide (PubChem CID 132670545) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is N-[1-(2-methylphenoxy)propan-2-yl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[1-(2-methylphenoxy)propan-2-yl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
PubChem CID132670545
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC NameN-[1-(2-methylphenoxy)propan-2-yl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
SMILESCc1ccccc1OCC(C)NC(=O)C(C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C20H25N3O6S/c1-14-8-5-6-11-19(14)29-13-15(2)21-20(24)16(3)22(30(4,27)28)17-9-7-10-18(12-17)23(25)26/h5-12,15-16H,13H2,1-4H3,(H,21,24)
InChIKeyYALUAKKRCDMBFY-UHFFFAOYSA-N
XLogP2.64
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
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

(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide
CID 125044217
2-(4-fluoro-N-methylsulfonylanilino)-N-[1-(2-methylphenoxy)propan-2-yl]propanamide
CID 132663180
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide
CID 125042287
N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-nitrobenzamide
CID 94623549
(2S)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 125085219
N-[1-(4-ethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 133187797
2-(3-methoxy-N-methylsulfonylanilino)-N-[1-(4-methoxyphenoxy)propan-2-yl]propanamide
CID 132670775
N-[3-(4-methylphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132666092
N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132671364
N-[2-(2,3-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133166003
N-(4-bromophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132672419
2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]propanamide
CID 132663175

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylphenoxy)propan-2-yl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The IUPAC name of N-[1-(2-methylphenoxy)propan-2-yl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide (CID 132670545) is N-[1-(2-methylphenoxy)propan-2-yl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide.
What is the SMILES notation for N-[1-(2-methylphenoxy)propan-2-yl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The canonical SMILES for N-[1-(2-methylphenoxy)propan-2-yl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide is Cc1ccccc1OCC(C)NC(=O)C(C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of N-[1-(2-methylphenoxy)propan-2-yl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The InChIKey is YALUAKKRCDMBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-14-8-5-6-11-19(14)29-13-15(2)21-20(24)16(3)22(30(4,27)28)17-9-7-10-18(12-17)23(25)26/h5-12,15-16H,13H2,1-4H3,(H,21,24).
What are the key properties of N-[1-(2-methylphenoxy)propan-2-yl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
N-[1-(2-methylphenoxy)propan-2-yl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide has a molecular weight of 435.50 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylphenoxy)propan-2-yl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide is sourced from PubChem (CID 132670545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).