3-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methylsulfonylbenzamide

C12H16F2N2O4S — CID 107477899

IUPAC3-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(N)cc(C(=O)N(CCO)CC(F)F)c1
InChIInChI=1S/C12H16F2N2O4S/c1-21(19,20)10-5-8(4-9(15)6-10)12(18)16(2-3-17)7-11(13)14/h4-6,11,17H,2-3,7,15H2,1H3
InChIKeyLRGMJSSVQBIDMA-UHFFFAOYSA-N
MW322.33 g/mol
LogP0.37
Rot. Bonds6

About 3-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methylsulfonylbenzamide

3-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methylsulfonylbenzamide (PubChem CID 107477899) has the molecular formula C12H16F2N2O4S and a molecular weight of 322.33 g/mol. Its IUPAC name is 3-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methylsulfonylbenzamide
PubChem CID107477899
Molecular FormulaC12H16F2N2O4S
Molecular Weight322.33 g/mol
Exact Mass322.08
IUPAC Name3-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(N)cc(C(=O)N(CCO)CC(F)F)c1
InChIInChI=1S/C12H16F2N2O4S/c1-21(19,20)10-5-8(4-9(15)6-10)12(18)16(2-3-17)7-11(13)14/h4-6,11,17H,2-3,7,15H2,1H3
InChIKeyLRGMJSSVQBIDMA-UHFFFAOYSA-N
XLogP0.37
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-difluoroethyl)-3,4,5-trifluoro-N-(2-hydroxyethyl)benzamide
CID 107479214
3-amino-N-methyl-5-methylsulfonyl-N-propylbenzamide
CID 55009971
3-amino-N-butyl-N-methyl-5-methylsulfonylbenzamide
CID 55009678
3-amino-N-(2-methoxyethyl)-5-methylsulfonyl-N-prop-2-enylbenzamide
CID 103338340
3-amino-5-methylsulfonyl-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 106289195
2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methylbenzamide
CID 107477906
2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methoxybenzamide
CID 107477866
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methyl-4-(methylamino)benzamide
CID 107486050
5-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-1-benzofuran-2-carboxamide
CID 107477915
N-(2,2-difluoroethyl)-2-hydrazinyl-N-(2-hydroxyethyl)pyridine-4-carboxamide
CID 107486289
3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 107483128
3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide
CID 55009391

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methylsulfonylbenzamide?
The IUPAC name of 3-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methylsulfonylbenzamide (CID 107477899) is 3-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methylsulfonylbenzamide.
What is the SMILES notation for 3-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methylsulfonylbenzamide?
The canonical SMILES for 3-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methylsulfonylbenzamide is CS(=O)(=O)c1cc(N)cc(C(=O)N(CCO)CC(F)F)c1.
What is the InChIKey of 3-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methylsulfonylbenzamide?
The InChIKey is LRGMJSSVQBIDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O4S/c1-21(19,20)10-5-8(4-9(15)6-10)12(18)16(2-3-17)7-11(13)14/h4-6,11,17H,2-3,7,15H2,1H3.
What are the key properties of 3-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methylsulfonylbenzamide?
3-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methylsulfonylbenzamide has a molecular weight of 322.33 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methylsulfonylbenzamide is sourced from PubChem (CID 107477899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).