5-amino-N-cyclopropyl-3-fluoro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide

C12H17FN2O3S — CID 79897335

IUPAC5-amino-N-cyclopropyl-3-fluoro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide
SMILESCc1c(F)cc(N)cc1S(=O)(=O)N(CCO)C1CC1
InChIInChI=1S/C12H17FN2O3S/c1-8-11(13)6-9(14)7-12(8)19(17,18)15(4-5-16)10-2-3-10/h6-7,10,16H,2-5,14H2,1H3
InChIKeyNLFXWKXUEPAWJR-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.86
Rot. Bonds5

About 5-amino-N-cyclopropyl-3-fluoro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide

5-amino-N-cyclopropyl-3-fluoro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide (PubChem CID 79897335) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 5-amino-N-cyclopropyl-3-fluoro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-cyclopropyl-3-fluoro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide
PubChem CID79897335
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name5-amino-N-cyclopropyl-3-fluoro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide
SMILESCc1c(F)cc(N)cc1S(=O)(=O)N(CCO)C1CC1
InChIInChI=1S/C12H17FN2O3S/c1-8-11(13)6-9(14)7-12(8)19(17,18)15(4-5-16)10-2-3-10/h6-7,10,16H,2-5,14H2,1H3
InChIKeyNLFXWKXUEPAWJR-UHFFFAOYSA-N
XLogP0.86
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-cyclopropyl-3-fluoro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-N-cyclopropyl-3-fluoro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide (CID 79897335) is 5-amino-N-cyclopropyl-3-fluoro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-cyclopropyl-3-fluoro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-cyclopropyl-3-fluoro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide is Cc1c(F)cc(N)cc1S(=O)(=O)N(CCO)C1CC1.
What is the InChIKey of 5-amino-N-cyclopropyl-3-fluoro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide?
The InChIKey is NLFXWKXUEPAWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-8-11(13)6-9(14)7-12(8)19(17,18)15(4-5-16)10-2-3-10/h6-7,10,16H,2-5,14H2,1H3.
What are the key properties of 5-amino-N-cyclopropyl-3-fluoro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide?
5-amino-N-cyclopropyl-3-fluoro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide has a molecular weight of 288.34 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-cyclopropyl-3-fluoro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 79897335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).