3-amino-2,4-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide

C12H16F2N2O3S — CID 107343940

IUPAC3-amino-2,4-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide
SMILESNc1c(F)ccc(S(=O)(=O)NCC2(CCO)CC2)c1F
InChIInChI=1S/C12H16F2N2O3S/c13-8-1-2-9(10(14)11(8)15)20(18,19)16-7-12(3-4-12)5-6-17/h1-2,16-17H,3-7,15H2
InChIKeyQLIGQSLDRFNFDO-UHFFFAOYSA-N
MW306.33 g/mol
LogP0.99
Rot. Bonds6

About 3-amino-2,4-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide

3-amino-2,4-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide (PubChem CID 107343940) has the molecular formula C12H16F2N2O3S and a molecular weight of 306.33 g/mol. Its IUPAC name is 3-amino-2,4-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2,4-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide
PubChem CID107343940
Molecular FormulaC12H16F2N2O3S
Molecular Weight306.33 g/mol
Exact Mass306.08
IUPAC Name3-amino-2,4-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide
SMILESNc1c(F)ccc(S(=O)(=O)NCC2(CCO)CC2)c1F
InChIInChI=1S/C12H16F2N2O3S/c13-8-1-2-9(10(14)11(8)15)20(18,19)16-7-12(3-4-12)5-6-17/h1-2,16-17H,3-7,15H2
InChIKeyQLIGQSLDRFNFDO-UHFFFAOYSA-N
XLogP0.99
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 50.99
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

2,3,4-trifluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzenesulfonamide
CID 115455387
3-amino-4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide
CID 114755713
3-amino-N-(2-chloroprop-2-enyl)-2,4-difluorobenzenesulfonamide
CID 107343820
3-amino-N-(2-bromoprop-2-enyl)-2,4-difluorobenzenesulfonamide
CID 107343821
3-amino-2,4-difluoro-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 107343819
3-amino-2,4-difluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 107343624
3-amino-2,4-difluoro-N-(3-methylbutyl)benzenesulfonamide
CID 107343096
3-amino-2,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 107343168
N-[[1-(aminomethyl)cyclopropyl]methyl]-2,5-difluorobenzenesulfonamide
CID 115456954
4-amino-2,6-dichloro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide
CID 114755685
4-amino-2-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide
CID 115357869
2-amino-4,6-dichloro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide
CID 114755747

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,4-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide?
The IUPAC name of 3-amino-2,4-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide (CID 107343940) is 3-amino-2,4-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-2,4-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-2,4-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide is Nc1c(F)ccc(S(=O)(=O)NCC2(CCO)CC2)c1F.
What is the InChIKey of 3-amino-2,4-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide?
The InChIKey is QLIGQSLDRFNFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3S/c13-8-1-2-9(10(14)11(8)15)20(18,19)16-7-12(3-4-12)5-6-17/h1-2,16-17H,3-7,15H2.
What are the key properties of 3-amino-2,4-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide?
3-amino-2,4-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide has a molecular weight of 306.33 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,4-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide is sourced from PubChem (CID 107343940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).