3-amino-5-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzenesulfonamide

C12H19FN2O3S — CID 116792317

IUPAC3-amino-5-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)N(C)CCC(C)O)cc1F
InChIInChI=1S/C12H19FN2O3S/c1-8(16)4-5-15(3)19(17,18)10-6-11(13)9(2)12(14)7-10/h6-8,16H,4-5,14H2,1-3H3
InChIKeyMGPTYDZQTCTNCL-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.11
Rot. Bonds5

About 3-amino-5-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzenesulfonamide

3-amino-5-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzenesulfonamide (PubChem CID 116792317) has the molecular formula C12H19FN2O3S and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-amino-5-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzenesulfonamide
PubChem CID116792317
Molecular FormulaC12H19FN2O3S
Molecular Weight290.36 g/mol
Exact Mass290.11
IUPAC Name3-amino-5-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)N(C)CCC(C)O)cc1F
InChIInChI=1S/C12H19FN2O3S/c1-8(16)4-5-15(3)19(17,18)10-6-11(13)9(2)12(14)7-10/h6-8,16H,4-5,14H2,1-3H3
InChIKeyMGPTYDZQTCTNCL-UHFFFAOYSA-N
XLogP1.11
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-fluoro-N,4-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 116791526
methyl 4-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]butanoate
CID 116791607
3-amino-5-fluoro-N,N,4-trimethylbenzenesulfonamide
CID 116791384
2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 116791482
3-amino-5-fluoro-4-methyl-N,N-dipropylbenzenesulfonamide
CID 116791316
3-amino-5-fluoro-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzenesulfonamide
CID 116791621
3-amino-5-fluoro-N,4-dimethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 116791517
3-amino-5-chloro-2-fluoro-N-(3-hydroxybutyl)-N-methylbenzenesulfonamide
CID 103052137
4-fluoro-N-(3-hydroxybutyl)-N,3-dimethyl-5-nitrobenzenesulfonamide
CID 115887101
3-amino-4-fluoro-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 55061064
2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-cyclopropylacetamide
CID 116791527
N-(3-hydroxybutyl)-N-methyl-2-(methylamino)pyridine-4-sulfonamide
CID 113499863

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzenesulfonamide (CID 116792317) is 3-amino-5-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzenesulfonamide is Cc1c(N)cc(S(=O)(=O)N(C)CCC(C)O)cc1F.
What is the InChIKey of 3-amino-5-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzenesulfonamide?
The InChIKey is MGPTYDZQTCTNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O3S/c1-8(16)4-5-15(3)19(17,18)10-6-11(13)9(2)12(14)7-10/h6-8,16H,4-5,14H2,1-3H3.
What are the key properties of 3-amino-5-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzenesulfonamide?
3-amino-5-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzenesulfonamide has a molecular weight of 290.36 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 116792317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).