4-[3-(dimethylamino)propylsulfonyl]-3,5-difluoroaniline

C11H16F2N2O2S — CID 114526479

IUPAC4-[3-(dimethylamino)propylsulfonyl]-3,5-difluoroaniline
SMILESCN(C)CCCS(=O)(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C11H16F2N2O2S/c1-15(2)4-3-5-18(16,17)11-9(12)6-8(14)7-10(11)13/h6-7H,3-5,14H2,1-2H3
InChIKeyKHVVBHPTUGLCFF-UHFFFAOYSA-N
MW278.32 g/mol
LogP1.27
Rot. Bonds5

About 4-[3-(dimethylamino)propylsulfonyl]-3,5-difluoroaniline

4-[3-(dimethylamino)propylsulfonyl]-3,5-difluoroaniline (PubChem CID 114526479) has the molecular formula C11H16F2N2O2S and a molecular weight of 278.32 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propylsulfonyl]-3,5-difluoroaniline.

Molecular Properties

Compound Name4-[3-(dimethylamino)propylsulfonyl]-3,5-difluoroaniline
PubChem CID114526479
Molecular FormulaC11H16F2N2O2S
Molecular Weight278.32 g/mol
Exact Mass278.09
IUPAC Name4-[3-(dimethylamino)propylsulfonyl]-3,5-difluoroaniline
SMILESCN(C)CCCS(=O)(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C11H16F2N2O2S/c1-15(2)4-3-5-18(16,17)11-9(12)6-8(14)7-10(11)13/h6-7H,3-5,14H2,1-2H3
InChIKeyKHVVBHPTUGLCFF-UHFFFAOYSA-N
XLogP1.27
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(dimethylamino)propylsulfonyl]-5-fluoroaniline
CID 114526905
3,5-difluoro-4-pentylsulfonylaniline
CID 61368233
3,5-difluoro-4-hexylsulfonylaniline
CID 61366705
3,5-difluoro-4-nonylsulfonylaniline
CID 61366703
4-amino-2,6-difluoro-N-methyl-N-pentylbenzenesulfonamide
CID 54888877
3,5-difluoro-4-(2-methoxyethylsulfonyl)aniline
CID 61369182
4-amino-2,6-difluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79849886
5-amino-N-[4-(dimethylamino)butyl]-2,3-difluorobenzenesulfonamide
CID 65020831
4-amino-2,6-difluoro-N,N-dimethylbenzenesulfonamide
CID 60984863
4-(2-ethylsulfanylethylsulfonyl)-3,5-difluoroaniline
CID 113474111
5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide
CID 79896277
1-N-[3-(dimethylamino)propyl]-2,6-difluorobenzene-1,4-diamine
CID 61016451

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propylsulfonyl]-3,5-difluoroaniline?
The IUPAC name of 4-[3-(dimethylamino)propylsulfonyl]-3,5-difluoroaniline (CID 114526479) is 4-[3-(dimethylamino)propylsulfonyl]-3,5-difluoroaniline.
What is the SMILES notation for 4-[3-(dimethylamino)propylsulfonyl]-3,5-difluoroaniline?
The canonical SMILES for 4-[3-(dimethylamino)propylsulfonyl]-3,5-difluoroaniline is CN(C)CCCS(=O)(=O)c1c(F)cc(N)cc1F.
What is the InChIKey of 4-[3-(dimethylamino)propylsulfonyl]-3,5-difluoroaniline?
The InChIKey is KHVVBHPTUGLCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O2S/c1-15(2)4-3-5-18(16,17)11-9(12)6-8(14)7-10(11)13/h6-7H,3-5,14H2,1-2H3.
What are the key properties of 4-[3-(dimethylamino)propylsulfonyl]-3,5-difluoroaniline?
4-[3-(dimethylamino)propylsulfonyl]-3,5-difluoroaniline has a molecular weight of 278.32 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propylsulfonyl]-3,5-difluoroaniline is sourced from PubChem (CID 114526479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).