1-(3-aminophenyl)-N-(3,3-difluoro-2-hydroxypropyl)methanesulfonamide

C10H14F2N2O3S — CID 114092918

IUPAC1-(3-aminophenyl)-N-(3,3-difluoro-2-hydroxypropyl)methanesulfonamide
SMILESNc1cccc(CS(=O)(=O)NCC(O)C(F)F)c1
InChIInChI=1S/C10H14F2N2O3S/c11-10(12)9(15)5-14-18(16,17)6-7-2-1-3-8(13)4-7/h1-4,9-10,14-15H,5-6,13H2
InChIKeyDQWUNRJMRWOEPK-UHFFFAOYSA-N
MW280.30 g/mol
LogP0.31
Rot. Bonds6

About 1-(3-aminophenyl)-N-(3,3-difluoro-2-hydroxypropyl)methanesulfonamide

1-(3-aminophenyl)-N-(3,3-difluoro-2-hydroxypropyl)methanesulfonamide (PubChem CID 114092918) has the molecular formula C10H14F2N2O3S and a molecular weight of 280.30 g/mol. Its IUPAC name is 1-(3-aminophenyl)-N-(3,3-difluoro-2-hydroxypropyl)methanesulfonamide.

Molecular Properties

Compound Name1-(3-aminophenyl)-N-(3,3-difluoro-2-hydroxypropyl)methanesulfonamide
PubChem CID114092918
Molecular FormulaC10H14F2N2O3S
Molecular Weight280.30 g/mol
Exact Mass280.07
IUPAC Name1-(3-aminophenyl)-N-(3,3-difluoro-2-hydroxypropyl)methanesulfonamide
SMILESNc1cccc(CS(=O)(=O)NCC(O)C(F)F)c1
InChIInChI=1S/C10H14F2N2O3S/c11-10(12)9(15)5-14-18(16,17)6-7-2-1-3-8(13)4-7/h1-4,9-10,14-15H,5-6,13H2
InChIKeyDQWUNRJMRWOEPK-UHFFFAOYSA-N
XLogP0.31
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.31
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

o-Toluenesulfonamide, 4-amino-N-(2-hydroxyethyl)-
CID 3052695
2-hydroxy-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-sulfonamide
CID 49804372
N-[2,5-bis(trifluoromethyl)phenyl]-2-hydroxycyclohexane-1-sulfonamide
CID 49804666
N-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxycyclohexane-1-sulfonamide
CID 49804667
N-[3-(trifluoromethyl)phenyl]ethanesulfonamide
CID 5189076
3-Aminobenzenemethanesulfonic acid 2,2,2-trifluoroethyl ester
CID 46221687
2-Amino-ethylsulfon-(4-trifluormethyl-anilid)
CID 20113429
N-[(3-aminophenyl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 21757540
N-[3-(aminomethyl)phenyl]-1,1-difluoromethanesulfonamide
CID 28606493
1-cyano-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 54190935
4-amino-N-(2-hydroxyethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 54558063
2-(methylamino)-N-[3-(trifluoromethyl)phenyl]ethanesulfonamide
CID 54974654

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-N-(3,3-difluoro-2-hydroxypropyl)methanesulfonamide?
The IUPAC name of 1-(3-aminophenyl)-N-(3,3-difluoro-2-hydroxypropyl)methanesulfonamide (CID 114092918) is 1-(3-aminophenyl)-N-(3,3-difluoro-2-hydroxypropyl)methanesulfonamide.
What is the SMILES notation for 1-(3-aminophenyl)-N-(3,3-difluoro-2-hydroxypropyl)methanesulfonamide?
The canonical SMILES for 1-(3-aminophenyl)-N-(3,3-difluoro-2-hydroxypropyl)methanesulfonamide is Nc1cccc(CS(=O)(=O)NCC(O)C(F)F)c1.
What is the InChIKey of 1-(3-aminophenyl)-N-(3,3-difluoro-2-hydroxypropyl)methanesulfonamide?
The InChIKey is DQWUNRJMRWOEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O3S/c11-10(12)9(15)5-14-18(16,17)6-7-2-1-3-8(13)4-7/h1-4,9-10,14-15H,5-6,13H2.
What are the key properties of 1-(3-aminophenyl)-N-(3,3-difluoro-2-hydroxypropyl)methanesulfonamide?
1-(3-aminophenyl)-N-(3,3-difluoro-2-hydroxypropyl)methanesulfonamide has a molecular weight of 280.30 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-N-(3,3-difluoro-2-hydroxypropyl)methanesulfonamide is sourced from PubChem (CID 114092918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).