4-amino-N-(2,2-difluoro-3-hydroxypropyl)-3-methylbenzenesulfonamide

C10H14F2N2O3S — CID 106165658

IUPAC4-amino-N-(2,2-difluoro-3-hydroxypropyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(F)(F)CO)ccc1N
InChIInChI=1S/C10H14F2N2O3S/c1-7-4-8(2-3-9(7)13)18(16,17)14-5-10(11,12)6-15/h2-4,14-15H,5-6,13H2,1H3
InChIKeyNWPOHOPQJRSDPC-UHFFFAOYSA-N
MW280.30 g/mol
LogP0.48
Rot. Bonds5

About 4-amino-N-(2,2-difluoro-3-hydroxypropyl)-3-methylbenzenesulfonamide

4-amino-N-(2,2-difluoro-3-hydroxypropyl)-3-methylbenzenesulfonamide (PubChem CID 106165658) has the molecular formula C10H14F2N2O3S and a molecular weight of 280.30 g/mol. Its IUPAC name is 4-amino-N-(2,2-difluoro-3-hydroxypropyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(2,2-difluoro-3-hydroxypropyl)-3-methylbenzenesulfonamide
PubChem CID106165658
Molecular FormulaC10H14F2N2O3S
Molecular Weight280.30 g/mol
Exact Mass280.07
IUPAC Name4-amino-N-(2,2-difluoro-3-hydroxypropyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(F)(F)CO)ccc1N
InChIInChI=1S/C10H14F2N2O3S/c1-7-4-8(2-3-9(7)13)18(16,17)14-5-10(11,12)6-15/h2-4,14-15H,5-6,13H2,1H3
InChIKeyNWPOHOPQJRSDPC-UHFFFAOYSA-N
XLogP0.48
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-methylbenzamide
CID 104858816
3-[(4-amino-3-methylphenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274847
3-amino-N-(2,2-difluoro-3-hydroxypropyl)-2,6-dimethylbenzenesulfonamide
CID 106165818
3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-4-methoxybenzenesulfonamide
CID 104858845
N-(3-amino-2,2-difluoropropyl)-3,4-dimethylbenzenesulfonamide
CID 114383921
5-amino-N-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-methylbenzenesulfonamide
CID 106165792
4-amino-N-(2-hydroxy-2,4-dimethylpentyl)-3-methylbenzenesulfonamide
CID 66179306
N-(2,2-difluoro-3-hydroxypropyl)-3-fluorobenzenesulfonamide
CID 104858703
5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-hydroxybenzoic acid
CID 106168637
5-tert-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide
CID 104858895
5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-iodobenzoic acid
CID 106168555
5-amino-2-bromo-N-(2,2-difluoro-3-hydroxypropyl)-4-fluorobenzenesulfonamide
CID 106165837

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2,2-difluoro-3-hydroxypropyl)-3-methylbenzenesulfonamide?
The IUPAC name of 4-amino-N-(2,2-difluoro-3-hydroxypropyl)-3-methylbenzenesulfonamide (CID 106165658) is 4-amino-N-(2,2-difluoro-3-hydroxypropyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(2,2-difluoro-3-hydroxypropyl)-3-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-(2,2-difluoro-3-hydroxypropyl)-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCC(F)(F)CO)ccc1N.
What is the InChIKey of 4-amino-N-(2,2-difluoro-3-hydroxypropyl)-3-methylbenzenesulfonamide?
The InChIKey is NWPOHOPQJRSDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O3S/c1-7-4-8(2-3-9(7)13)18(16,17)14-5-10(11,12)6-15/h2-4,14-15H,5-6,13H2,1H3.
What are the key properties of 4-amino-N-(2,2-difluoro-3-hydroxypropyl)-3-methylbenzenesulfonamide?
4-amino-N-(2,2-difluoro-3-hydroxypropyl)-3-methylbenzenesulfonamide has a molecular weight of 280.30 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2,2-difluoro-3-hydroxypropyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 106165658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).