N-(3-fluoro-4-methoxyphenyl)-3-methoxy-4-nitro-N-propylsulfonylbenzamide

C18H19FN2O7S — CID 3749800

IUPACN-(3-fluoro-4-methoxyphenyl)-3-methoxy-4-nitro-N-propylsulfonylbenzamide
SMILESCCCS(=O)(=O)N(C(=O)c1ccc([N+](=O)[O-])c(OC)c1)c1ccc(OC)c(F)c1
InChIInChI=1S/C18H19FN2O7S/c1-4-9-29(25,26)20(13-6-8-16(27-2)14(19)11-13)18(22)12-5-7-15(21(23)24)17(10-12)28-3/h5-8,10-11H,4,9H2,1-3H3
InChIKeyVNVPXLQRNKMWCL-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.14
Rot. Bonds8

About N-(3-fluoro-4-methoxyphenyl)-3-methoxy-4-nitro-N-propylsulfonylbenzamide

N-(3-fluoro-4-methoxyphenyl)-3-methoxy-4-nitro-N-propylsulfonylbenzamide (PubChem CID 3749800) has the molecular formula C18H19FN2O7S and a molecular weight of 426.42 g/mol. Its IUPAC name is N-(3-fluoro-4-methoxyphenyl)-3-methoxy-4-nitro-N-propylsulfonylbenzamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methoxyphenyl)-3-methoxy-4-nitro-N-propylsulfonylbenzamide
PubChem CID3749800
Molecular FormulaC18H19FN2O7S
Molecular Weight426.42 g/mol
Exact Mass426.09
IUPAC NameN-(3-fluoro-4-methoxyphenyl)-3-methoxy-4-nitro-N-propylsulfonylbenzamide
SMILESCCCS(=O)(=O)N(C(=O)c1ccc([N+](=O)[O-])c(OC)c1)c1ccc(OC)c(F)c1
InChIInChI=1S/C18H19FN2O7S/c1-4-9-29(25,26)20(13-6-8-16(27-2)14(19)11-13)18(22)12-5-7-15(21(23)24)17(10-12)28-3/h5-8,10-11H,4,9H2,1-3H3
InChIKeyVNVPXLQRNKMWCL-UHFFFAOYSA-N
XLogP3.14
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
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-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-N-propylsulfonylpyrrole-3-carboxamide
CID 3865913
N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylhex-3-enamide
CID 3301317
2-(4-chlorophenyl)-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylpropanamide
CID 3720706
2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid
CID 115729869
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
N-ethyl-3-methoxy-4-nitro-N-prop-2-enylbenzamide
CID 84558856
3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid
CID 83767980
3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide
CID 113452700
N-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)-3-methyl-4-nitrobenzamide
CID 19211641
3-fluoro-4-methoxy-N,N-dipropylbenzamide
CID 86906434
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide
CID 3834200
4-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzamide
CID 18192640

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methoxyphenyl)-3-methoxy-4-nitro-N-propylsulfonylbenzamide?
The IUPAC name of N-(3-fluoro-4-methoxyphenyl)-3-methoxy-4-nitro-N-propylsulfonylbenzamide (CID 3749800) is N-(3-fluoro-4-methoxyphenyl)-3-methoxy-4-nitro-N-propylsulfonylbenzamide.
What is the SMILES notation for N-(3-fluoro-4-methoxyphenyl)-3-methoxy-4-nitro-N-propylsulfonylbenzamide?
The canonical SMILES for N-(3-fluoro-4-methoxyphenyl)-3-methoxy-4-nitro-N-propylsulfonylbenzamide is CCCS(=O)(=O)N(C(=O)c1ccc([N+](=O)[O-])c(OC)c1)c1ccc(OC)c(F)c1.
What is the InChIKey of N-(3-fluoro-4-methoxyphenyl)-3-methoxy-4-nitro-N-propylsulfonylbenzamide?
The InChIKey is VNVPXLQRNKMWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O7S/c1-4-9-29(25,26)20(13-6-8-16(27-2)14(19)11-13)18(22)12-5-7-15(21(23)24)17(10-12)28-3/h5-8,10-11H,4,9H2,1-3H3.
What are the key properties of N-(3-fluoro-4-methoxyphenyl)-3-methoxy-4-nitro-N-propylsulfonylbenzamide?
N-(3-fluoro-4-methoxyphenyl)-3-methoxy-4-nitro-N-propylsulfonylbenzamide has a molecular weight of 426.42 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methoxyphenyl)-3-methoxy-4-nitro-N-propylsulfonylbenzamide is sourced from PubChem (CID 3749800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).