3-amino-4-fluoro-N-heptan-2-yl-5-methylbenzenesulfonamide

C14H23FN2O2S — CID 115421268

IUPAC3-amino-4-fluoro-N-heptan-2-yl-5-methylbenzenesulfonamide
SMILESCCCCCC(C)NS(=O)(=O)c1cc(C)c(F)c(N)c1
InChIInChI=1S/C14H23FN2O2S/c1-4-5-6-7-11(3)17-20(18,19)12-8-10(2)14(15)13(16)9-12/h8-9,11,17H,4-7,16H2,1-3H3
InChIKeyIBCYGIKBFZRNBL-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.96
Rot. Bonds7

About 3-amino-4-fluoro-N-heptan-2-yl-5-methylbenzenesulfonamide

3-amino-4-fluoro-N-heptan-2-yl-5-methylbenzenesulfonamide (PubChem CID 115421268) has the molecular formula C14H23FN2O2S and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-heptan-2-yl-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-heptan-2-yl-5-methylbenzenesulfonamide
PubChem CID115421268
Molecular FormulaC14H23FN2O2S
Molecular Weight302.42 g/mol
Exact Mass302.15
IUPAC Name3-amino-4-fluoro-N-heptan-2-yl-5-methylbenzenesulfonamide
SMILESCCCCCC(C)NS(=O)(=O)c1cc(C)c(F)c(N)c1
InChIInChI=1S/C14H23FN2O2S/c1-4-5-6-7-11(3)17-20(18,19)12-8-10(2)14(15)13(16)9-12/h8-9,11,17H,4-7,16H2,1-3H3
InChIKeyIBCYGIKBFZRNBL-UHFFFAOYSA-N
XLogP2.96
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-hexan-2-yl-3-methyl-5-nitrobenzenesulfonamide
CID 115421952
3-amino-4-fluoro-N-hex-1-yn-3-yl-5-methylbenzenesulfonamide
CID 106223806
2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide
CID 115421457
3-amino-N-but-3-yn-2-yl-4-fluoro-5-methylbenzenesulfonamide
CID 114414737
3-amino-2,4-difluoro-N-octan-2-ylbenzenesulfonamide
CID 107343405
4-amino-3-chloro-N-heptan-2-ylbenzenesulfonamide
CID 115329836
4-amino-N-octan-2-ylbenzenesulfonamide
CID 61476612
3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 115421550
3-amino-N-heptan-2-yl-2,5-dimethylbenzenesulfonamide
CID 79889741
4-cyano-3-methyl-N-octan-2-ylbenzenesulfonamide
CID 106919751
3-amino-4-fluoro-5-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide
CID 115421229
3-amino-4-bromo-5-chloro-2-fluoro-N-heptan-2-ylbenzenesulfonamide
CID 103077309

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-heptan-2-yl-5-methylbenzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-heptan-2-yl-5-methylbenzenesulfonamide (CID 115421268) is 3-amino-4-fluoro-N-heptan-2-yl-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-heptan-2-yl-5-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-heptan-2-yl-5-methylbenzenesulfonamide is CCCCCC(C)NS(=O)(=O)c1cc(C)c(F)c(N)c1.
What is the InChIKey of 3-amino-4-fluoro-N-heptan-2-yl-5-methylbenzenesulfonamide?
The InChIKey is IBCYGIKBFZRNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O2S/c1-4-5-6-7-11(3)17-20(18,19)12-8-10(2)14(15)13(16)9-12/h8-9,11,17H,4-7,16H2,1-3H3.
What are the key properties of 3-amino-4-fluoro-N-heptan-2-yl-5-methylbenzenesulfonamide?
3-amino-4-fluoro-N-heptan-2-yl-5-methylbenzenesulfonamide has a molecular weight of 302.42 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-heptan-2-yl-5-methylbenzenesulfonamide is sourced from PubChem (CID 115421268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).