4-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-propylbenzenesulfonamide

C12H17FN2O5S — CID 115421907

IUPAC4-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-propylbenzenesulfonamide
SMILESCCCN(CCO)S(=O)(=O)c1cc(C)c(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17FN2O5S/c1-3-4-14(5-6-16)21(19,20)10-7-9(2)12(13)11(8-10)15(17)18/h7-8,16H,3-6H2,1-2H3
InChIKeyGPPFQQDTGODRMD-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.44
Rot. Bonds7

About 4-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-propylbenzenesulfonamide

4-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-propylbenzenesulfonamide (PubChem CID 115421907) has the molecular formula C12H17FN2O5S and a molecular weight of 320.34 g/mol. Its IUPAC name is 4-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-propylbenzenesulfonamide
PubChem CID115421907
Molecular FormulaC12H17FN2O5S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Name4-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-propylbenzenesulfonamide
SMILESCCCN(CCO)S(=O)(=O)c1cc(C)c(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17FN2O5S/c1-3-4-14(5-6-16)21(19,20)10-7-9(2)12(13)11(8-10)15(17)18/h7-8,16H,3-6H2,1-2H3
InChIKeyGPPFQQDTGODRMD-UHFFFAOYSA-N
XLogP1.44
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide
CID 2836740
4-chloro-N-(2-hydroxyethyl)-2-methyl-5-nitro-N-propylbenzenesulfonamide
CID 81042152
4-fluoro-N-(3-hydroxybutyl)-N,3-dimethyl-5-nitrobenzenesulfonamide
CID 115887101
4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
CID 61447205
4-fluoro-N,3-dimethyl-N-(3-methylbutyl)-5-nitrobenzenesulfonamide
CID 115421903
N-cyclopropyl-4-fluoro-N,3-dimethyl-5-nitrobenzenesulfonamide
CID 113306304
3-(aminomethyl)-4-fluoro-5-methyl-N,N-dipropylbenzenesulfonamide
CID 81435108
N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide
CID 61425521
4-ethoxy-N-(2-hydroxyethyl)-3-methyl-N-propylbenzenesulfonamide
CID 61425664
N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421814
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide
CID 105061075
5-[2-hydroxyethyl(propyl)sulfamoyl]-2-methylbenzoic acid
CID 60951704

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-propylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-propylbenzenesulfonamide (CID 115421907) is 4-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-propylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-propylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-propylbenzenesulfonamide is CCCN(CCO)S(=O)(=O)c1cc(C)c(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-propylbenzenesulfonamide?
The InChIKey is GPPFQQDTGODRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O5S/c1-3-4-14(5-6-16)21(19,20)10-7-9(2)12(13)11(8-10)15(17)18/h7-8,16H,3-6H2,1-2H3.
What are the key properties of 4-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-propylbenzenesulfonamide?
4-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-propylbenzenesulfonamide has a molecular weight of 320.34 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-propylbenzenesulfonamide is sourced from PubChem (CID 115421907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).