2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide

C17H17F2N3O6S — CID 132668718

IUPAC2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C17H17F2N3O6S/c1-10(21(29(3,26)27)11-4-6-13(18)14(19)8-11)17(23)20-15-9-12(22(24)25)5-7-16(15)28-2/h4-10H,1-3H3,(H,20,23)
InChIKeyNOOIWGYQWCJIRB-UHFFFAOYSA-N
MW429.40 g/mol
LogP2.67
Rot. Bonds7

About 2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide

2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 132668718) has the molecular formula C17H17F2N3O6S and a molecular weight of 429.40 g/mol. Its IUPAC name is 2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID132668718
Molecular FormulaC17H17F2N3O6S
Molecular Weight429.40 g/mol
Exact Mass429.08
IUPAC Name2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C17H17F2N3O6S/c1-10(21(29(3,26)27)11-4-6-13(18)14(19)8-11)17(23)20-15-9-12(22(24)25)5-7-16(15)28-2/h4-10H,1-3H3,(H,20,23)
InChIKeyNOOIWGYQWCJIRB-UHFFFAOYSA-N
XLogP2.67
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 52.67
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

(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 1243350
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2240637
N-(2-chloro-5-nitrophenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 132670055
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxyphenyl)propanamide
CID 53285804
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxyphenyl)propanamide
CID 99132009
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 41032124
2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 132660136
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 126413908
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 132671327
N-[5-chloro-2-(3-methoxyphenoxy)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 133160260
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)propanamide
CID 99131983
(2S)-N-(2,5-dimethoxyphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 998674

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of 2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide (CID 132668718) is 2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for 2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for 2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is NOOIWGYQWCJIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O6S/c1-10(21(29(3,26)27)11-4-6-13(18)14(19)8-11)17(23)20-15-9-12(22(24)25)5-7-16(15)28-2/h4-10H,1-3H3,(H,20,23).
What are the key properties of 2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide?
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 429.40 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 132668718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).