3-fluoro-N-heptan-2-yl-4-methoxybenzenesulfonamide

C14H22FNO3S — CID 42960424

IUPAC3-fluoro-N-heptan-2-yl-4-methoxybenzenesulfonamide
SMILESCCCCCC(C)NS(=O)(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C14H22FNO3S/c1-4-5-6-7-11(2)16-20(17,18)12-8-9-14(19-3)13(15)10-12/h8-11,16H,4-7H2,1-3H3
InChIKeyOPAVQXVZTGRVNE-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.08
Rot. Bonds8

About 3-fluoro-N-heptan-2-yl-4-methoxybenzenesulfonamide

3-fluoro-N-heptan-2-yl-4-methoxybenzenesulfonamide (PubChem CID 42960424) has the molecular formula C14H22FNO3S and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-fluoro-N-heptan-2-yl-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-heptan-2-yl-4-methoxybenzenesulfonamide
PubChem CID42960424
Molecular FormulaC14H22FNO3S
Molecular Weight303.40 g/mol
Exact Mass303.13
IUPAC Name3-fluoro-N-heptan-2-yl-4-methoxybenzenesulfonamide
SMILESCCCCCC(C)NS(=O)(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C14H22FNO3S/c1-4-5-6-7-11(2)16-20(17,18)12-8-9-14(19-3)13(15)10-12/h8-11,16H,4-7H2,1-3H3
InChIKeyOPAVQXVZTGRVNE-UHFFFAOYSA-N
XLogP3.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-methoxy-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]benzenesulfonamide
CID 30387494
2-fluoro-5-(heptan-2-ylsulfamoyl)benzenecarbothioamide
CID 63288607
3-fluoro-4-methoxy-N-[1-(2-methoxyphenyl)ethyl]benzenesulfonamide
CID 133202669
2-[(3-fluoro-4-methoxyphenyl)sulfonylamino]butanoic acid
CID 43415053
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 46778206
3-fluoro-4-methoxy-N-[2-(methylamino)propyl]benzenesulfonamide
CID 120824953
2-methoxy-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 43141079
3-fluoro-N-(3-hydroxybutyl)-4-methoxybenzenesulfonamide
CID 64912268
4-amino-3-chloro-N-heptan-2-ylbenzenesulfonamide
CID 115329836
4-amino-N-octan-2-ylbenzenesulfonamide
CID 61476612
(2R)-2-[(3-fluoro-4-methoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933823
N-heptan-2-yl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421973

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-heptan-2-yl-4-methoxybenzenesulfonamide?
The IUPAC name of 3-fluoro-N-heptan-2-yl-4-methoxybenzenesulfonamide (CID 42960424) is 3-fluoro-N-heptan-2-yl-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-heptan-2-yl-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-heptan-2-yl-4-methoxybenzenesulfonamide is CCCCCC(C)NS(=O)(=O)c1ccc(OC)c(F)c1.
What is the InChIKey of 3-fluoro-N-heptan-2-yl-4-methoxybenzenesulfonamide?
The InChIKey is OPAVQXVZTGRVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO3S/c1-4-5-6-7-11(2)16-20(17,18)12-8-9-14(19-3)13(15)10-12/h8-11,16H,4-7H2,1-3H3.
What are the key properties of 3-fluoro-N-heptan-2-yl-4-methoxybenzenesulfonamide?
3-fluoro-N-heptan-2-yl-4-methoxybenzenesulfonamide has a molecular weight of 303.40 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-heptan-2-yl-4-methoxybenzenesulfonamide is sourced from PubChem (CID 42960424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).