N,N-diethyl-4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrobenzenesulfonamide

C18H21FN2O6S — CID 3951321

IUPACN,N-diethyl-4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCc2ccc(OC)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21FN2O6S/c1-4-20(5-2)28(24,25)14-7-9-18(16(11-14)21(22)23)27-12-13-6-8-17(26-3)15(19)10-13/h6-11H,4-5,12H2,1-3H3
InChIKeyDJRCCGDXOJGOAJ-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.35
Rot. Bonds9

About N,N-diethyl-4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrobenzenesulfonamide

N,N-diethyl-4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrobenzenesulfonamide (PubChem CID 3951321) has the molecular formula C18H21FN2O6S and a molecular weight of 412.44 g/mol. Its IUPAC name is N,N-diethyl-4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrobenzenesulfonamide
PubChem CID3951321
Molecular FormulaC18H21FN2O6S
Molecular Weight412.44 g/mol
Exact Mass412.11
IUPAC NameN,N-diethyl-4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCc2ccc(OC)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21FN2O6S/c1-4-20(5-2)28(24,25)14-7-9-18(16(11-14)21(22)23)27-12-13-6-8-17(26-3)15(19)10-13/h6-11H,4-5,12H2,1-3H3
InChIKeyDJRCCGDXOJGOAJ-UHFFFAOYSA-N
XLogP3.35
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.35
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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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrobenzenesulfonamide (CID 3951321) is N,N-diethyl-4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(OCc2ccc(OC)c(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrobenzenesulfonamide?
The InChIKey is DJRCCGDXOJGOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O6S/c1-4-20(5-2)28(24,25)14-7-9-18(16(11-14)21(22)23)27-12-13-6-8-17(26-3)15(19)10-13/h6-11H,4-5,12H2,1-3H3.
What are the key properties of N,N-diethyl-4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrobenzenesulfonamide?
N,N-diethyl-4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrobenzenesulfonamide has a molecular weight of 412.44 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3951321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).