N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide

C18H21FN4O6S — CID 55431330

IUPACN-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide
SMILESCN(CCOc1ccccc1F)C(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21FN4O6S/c1-22(10-11-29-17-5-3-2-4-14(17)19)18(24)8-9-21-15-7-6-13(30(20,27)28)12-16(15)23(25)26/h2-7,12,21H,8-11H2,1H3,(H2,20,27,28)
InChIKeyWXHYOKYDJJRRCS-UHFFFAOYSA-N
MW440.45 g/mol
LogP1.72
Rot. Bonds10

About N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide

N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide (PubChem CID 55431330) has the molecular formula C18H21FN4O6S and a molecular weight of 440.45 g/mol. Its IUPAC name is N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide
PubChem CID55431330
Molecular FormulaC18H21FN4O6S
Molecular Weight440.45 g/mol
Exact Mass440.12
IUPAC NameN-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide
SMILESCN(CCOc1ccccc1F)C(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21FN4O6S/c1-22(10-11-29-17-5-3-2-4-14(17)19)18(24)8-9-21-15-7-6-13(30(20,27)28)12-16(15)23(25)26/h2-7,12,21H,8-11H2,1H3,(H2,20,27,28)
InChIKeyWXHYOKYDJJRRCS-UHFFFAOYSA-N
XLogP1.72
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 31794614
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide;hydrochloride
CID 119656680
4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzenesulfonamide
CID 55681041
2-(4-chlorophenyl)sulfonyl-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide
CID 18124124
N-[2-(2-fluorophenoxy)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 26960625
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide
CID 55407564
N-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55406333
N-[2-(2-fluorophenoxy)ethyl]-N,2-dimethyl-6-nitrobenzenesulfonamide
CID 55903608
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9311159
N-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24625531
5-chloro-N-[2-(2-fluorophenoxy)ethyl]-N-methylpentanamide
CID 54875239

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide?
The IUPAC name of N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide (CID 55431330) is N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide.
What is the SMILES notation for N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide?
The canonical SMILES for N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide is CN(CCOc1ccccc1F)C(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide?
The InChIKey is WXHYOKYDJJRRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O6S/c1-22(10-11-29-17-5-3-2-4-14(17)19)18(24)8-9-21-15-7-6-13(30(20,27)28)12-16(15)23(25)26/h2-7,12,21H,8-11H2,1H3,(H2,20,27,28).
What are the key properties of N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide?
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide has a molecular weight of 440.45 g/mol, XLogP of 1.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide is sourced from PubChem (CID 55431330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).