3-amino-4-(benzylamino)-N-(2,6-difluorophenyl)benzenesulfonamide

C19H17F2N3O2S — CID 123971129

IUPAC3-amino-4-(benzylamino)-N-(2,6-difluorophenyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)Nc2c(F)cccc2F)ccc1NCc1ccccc1
InChIInChI=1S/C19H17F2N3O2S/c20-15-7-4-8-16(21)19(15)24-27(25,26)14-9-10-18(17(22)11-14)23-12-13-5-2-1-3-6-13/h1-11,23-24H,12,22H2
InChIKeyFCAPGSGOXIALOF-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.96
Rot. Bonds6

About 3-amino-4-(benzylamino)-N-(2,6-difluorophenyl)benzenesulfonamide

3-amino-4-(benzylamino)-N-(2,6-difluorophenyl)benzenesulfonamide (PubChem CID 123971129) has the molecular formula C19H17F2N3O2S and a molecular weight of 389.43 g/mol. Its IUPAC name is 3-amino-4-(benzylamino)-N-(2,6-difluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-(benzylamino)-N-(2,6-difluorophenyl)benzenesulfonamide
PubChem CID123971129
Molecular FormulaC19H17F2N3O2S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name3-amino-4-(benzylamino)-N-(2,6-difluorophenyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)Nc2c(F)cccc2F)ccc1NCc1ccccc1
InChIInChI=1S/C19H17F2N3O2S/c20-15-7-4-8-16(21)19(15)24-27(25,26)14-9-10-18(17(22)11-14)23-12-13-5-2-1-3-6-13/h1-11,23-24H,12,22H2
InChIKeyFCAPGSGOXIALOF-UHFFFAOYSA-N
XLogP3.96
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.96
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

4-amino-N-(2,6-difluorophenyl)-3-fluorobenzenesulfonamide
CID 82843706
3-amino-N-benzyl-4-fluorobenzenesulfonamide
CID 29272366
1-N-benzyl-4-(4-methylpiperazin-1-yl)sulfonylbenzene-1,2-diamine
CID 67106571
3-amino-N-methyl-4-(pyridin-4-ylmethylamino)benzenesulfonamide
CID 43449150
3-amino-4-[(3-methylphenyl)methylamino]benzenesulfonamide
CID 60904104
N-(2,6-difluorophenyl)-3,4-difluorobenzenesulfonamide
CID 8500850
2-N-benzyl-4,5-difluorobenzene-1,2-diamine
CID 130536602
3-amino-4-ethyl-N-(2-fluorophenyl)benzenesulfonamide
CID 43257631
3-amino-4-[(3-chlorophenyl)methylamino]benzenesulfonamide
CID 62538734
3-amino-4-[[3-(hydroxymethyl)phenyl]methylamino]benzenesulfonamide
CID 107231809
3-amino-4-[(3-chloro-4-fluorophenyl)methylamino]benzenesulfonamide
CID 62537254
N-(2,6-difluorophenyl)-4-propylbenzenesulfonamide
CID 8500875

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(benzylamino)-N-(2,6-difluorophenyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-(benzylamino)-N-(2,6-difluorophenyl)benzenesulfonamide (CID 123971129) is 3-amino-4-(benzylamino)-N-(2,6-difluorophenyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-(benzylamino)-N-(2,6-difluorophenyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-(benzylamino)-N-(2,6-difluorophenyl)benzenesulfonamide is Nc1cc(S(=O)(=O)Nc2c(F)cccc2F)ccc1NCc1ccccc1.
What is the InChIKey of 3-amino-4-(benzylamino)-N-(2,6-difluorophenyl)benzenesulfonamide?
The InChIKey is FCAPGSGOXIALOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O2S/c20-15-7-4-8-16(21)19(15)24-27(25,26)14-9-10-18(17(22)11-14)23-12-13-5-2-1-3-6-13/h1-11,23-24H,12,22H2.
What are the key properties of 3-amino-4-(benzylamino)-N-(2,6-difluorophenyl)benzenesulfonamide?
3-amino-4-(benzylamino)-N-(2,6-difluorophenyl)benzenesulfonamide has a molecular weight of 389.43 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(benzylamino)-N-(2,6-difluorophenyl)benzenesulfonamide is sourced from PubChem (CID 123971129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).