3-amino-4-fluoro-N-(5-hydroxypentyl)-N,2,6-trimethylbenzenesulfonamide

C14H23FN2O3S — CID 107326329

IUPAC3-amino-4-fluoro-N-(5-hydroxypentyl)-N,2,6-trimethylbenzenesulfonamide
SMILESCc1cc(F)c(N)c(C)c1S(=O)(=O)N(C)CCCCCO
InChIInChI=1S/C14H23FN2O3S/c1-10-9-12(15)13(16)11(2)14(10)21(19,20)17(3)7-5-4-6-8-18/h9,18H,4-8,16H2,1-3H3
InChIKeyOZNRDCCJGNPPAA-UHFFFAOYSA-N
MW318.41 g/mol
LogP1.81
Rot. Bonds7

About 3-amino-4-fluoro-N-(5-hydroxypentyl)-N,2,6-trimethylbenzenesulfonamide

3-amino-4-fluoro-N-(5-hydroxypentyl)-N,2,6-trimethylbenzenesulfonamide (PubChem CID 107326329) has the molecular formula C14H23FN2O3S and a molecular weight of 318.41 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(5-hydroxypentyl)-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(5-hydroxypentyl)-N,2,6-trimethylbenzenesulfonamide
PubChem CID107326329
Molecular FormulaC14H23FN2O3S
Molecular Weight318.41 g/mol
Exact Mass318.14
IUPAC Name3-amino-4-fluoro-N-(5-hydroxypentyl)-N,2,6-trimethylbenzenesulfonamide
SMILESCc1cc(F)c(N)c(C)c1S(=O)(=O)N(C)CCCCCO
InChIInChI=1S/C14H23FN2O3S/c1-10-9-12(15)13(16)11(2)14(10)21(19,20)17(3)7-5-4-6-8-18/h9,18H,4-8,16H2,1-3H3
InChIKeyOZNRDCCJGNPPAA-UHFFFAOYSA-N
XLogP1.81
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-amino-4-fluoro-N-(5-hydroxypentyl)-N,2-dimethylbenzenesulfonamide
CID 107197641
2-amino-N-(5-hydroxypentyl)-N,3,6-trimethylbenzenesulfonamide
CID 107197606
3-amino-4-fluoro-N-(2-hydroxypropyl)-N,2,6-trimethylbenzenesulfonamide
CID 107325795
3-amino-N-(2,2-difluoroethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107326195
3-amino-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 107325659
2-amino-4-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 107197608
3-amino-N-(5-hydroxypentyl)-N,4-dimethylbenzenesulfonamide
CID 107197609
3-amino-N-(5-hydroxypentyl)-N,2-dimethylbenzenesulfonamide
CID 107197542
2-amino-4,6-dibromo-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 107197612
2-amino-3-fluoro-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide
CID 114230052
4-(aminomethyl)-N-(5-hydroxypentyl)-N,2-dimethylbenzenesulfonamide
CID 107198936
5-(aminomethyl)-N-(5-hydroxypentyl)-N,2-dimethylbenzenesulfonamide
CID 107198947

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-(5-hydroxypentyl)-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-(5-hydroxypentyl)-N,2,6-trimethylbenzenesulfonamide (CID 107326329) is 3-amino-4-fluoro-N-(5-hydroxypentyl)-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(5-hydroxypentyl)-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-(5-hydroxypentyl)-N,2,6-trimethylbenzenesulfonamide is Cc1cc(F)c(N)c(C)c1S(=O)(=O)N(C)CCCCCO.
What is the InChIKey of 3-amino-4-fluoro-N-(5-hydroxypentyl)-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is OZNRDCCJGNPPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O3S/c1-10-9-12(15)13(16)11(2)14(10)21(19,20)17(3)7-5-4-6-8-18/h9,18H,4-8,16H2,1-3H3.
What are the key properties of 3-amino-4-fluoro-N-(5-hydroxypentyl)-N,2,6-trimethylbenzenesulfonamide?
3-amino-4-fluoro-N-(5-hydroxypentyl)-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 318.41 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-(5-hydroxypentyl)-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 107326329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).