3-amino-N-(2,2-dicyclopropylethyl)-2,4-difluorobenzenesulfonamide

C14H18F2N2O2S — CID 107343649

IUPAC3-amino-N-(2,2-dicyclopropylethyl)-2,4-difluorobenzenesulfonamide
SMILESNc1c(F)ccc(S(=O)(=O)NCC(C2CC2)C2CC2)c1F
InChIInChI=1S/C14H18F2N2O2S/c15-11-5-6-12(13(16)14(11)17)21(19,20)18-7-10(8-1-2-8)9-3-4-9/h5-6,8-10,18H,1-4,7,17H2
InChIKeyPDZVQGVEIBFPMQ-UHFFFAOYSA-N
MW316.37 g/mol
LogP2.26
Rot. Bonds6

About 3-amino-N-(2,2-dicyclopropylethyl)-2,4-difluorobenzenesulfonamide

3-amino-N-(2,2-dicyclopropylethyl)-2,4-difluorobenzenesulfonamide (PubChem CID 107343649) has the molecular formula C14H18F2N2O2S and a molecular weight of 316.37 g/mol. Its IUPAC name is 3-amino-N-(2,2-dicyclopropylethyl)-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2,2-dicyclopropylethyl)-2,4-difluorobenzenesulfonamide
PubChem CID107343649
Molecular FormulaC14H18F2N2O2S
Molecular Weight316.37 g/mol
Exact Mass316.11
IUPAC Name3-amino-N-(2,2-dicyclopropylethyl)-2,4-difluorobenzenesulfonamide
SMILESNc1c(F)ccc(S(=O)(=O)NCC(C2CC2)C2CC2)c1F
InChIInChI=1S/C14H18F2N2O2S/c15-11-5-6-12(13(16)14(11)17)21(19,20)18-7-10(8-1-2-8)9-3-4-9/h5-6,8-10,18H,1-4,7,17H2
InChIKeyPDZVQGVEIBFPMQ-UHFFFAOYSA-N
XLogP2.26
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2-cyclopropyl-2-hydroxyethyl)-2,4-difluorobenzenesulfonamide
CID 107343536
3-amino-N-(cyclohexylmethyl)-2,4-difluorobenzenesulfonamide
CID 107343158
N-(2-amino-2-cyclopropylethyl)-2,3,4-trifluorobenzenesulfonamide;hydrochloride
CID 120713268
3-amino-2,4-difluoro-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 107343819
3-amino-2,4-difluoro-N-(3-methylbutyl)benzenesulfonamide
CID 107343096
3-amino-2,4-difluoro-N-[(2-methylcyclopentyl)methyl]benzenesulfonamide
CID 107416435
3-amino-2,4-difluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 107343624
3-amino-N-but-3-enyl-2,4-difluorobenzenesulfonamide
CID 107343822
3-amino-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 107343305
4-amino-N-(2-cyclopropylpropyl)-2-fluorobenzenesulfonamide
CID 113474881
3-amino-2,4-difluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 107343857
3-amino-2,4-difluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106119335

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,2-dicyclopropylethyl)-2,4-difluorobenzenesulfonamide?
The IUPAC name of 3-amino-N-(2,2-dicyclopropylethyl)-2,4-difluorobenzenesulfonamide (CID 107343649) is 3-amino-N-(2,2-dicyclopropylethyl)-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2,2-dicyclopropylethyl)-2,4-difluorobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2,2-dicyclopropylethyl)-2,4-difluorobenzenesulfonamide is Nc1c(F)ccc(S(=O)(=O)NCC(C2CC2)C2CC2)c1F.
What is the InChIKey of 3-amino-N-(2,2-dicyclopropylethyl)-2,4-difluorobenzenesulfonamide?
The InChIKey is PDZVQGVEIBFPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2S/c15-11-5-6-12(13(16)14(11)17)21(19,20)18-7-10(8-1-2-8)9-3-4-9/h5-6,8-10,18H,1-4,7,17H2.
What are the key properties of 3-amino-N-(2,2-dicyclopropylethyl)-2,4-difluorobenzenesulfonamide?
3-amino-N-(2,2-dicyclopropylethyl)-2,4-difluorobenzenesulfonamide has a molecular weight of 316.37 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,2-dicyclopropylethyl)-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 107343649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).