3-amino-4-(2,4-difluoroanilino)-N-methylbenzenesulfonamide

C13H13F2N3O2S — CID 43449192

IUPAC3-amino-4-(2,4-difluoroanilino)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2ccc(F)cc2F)c(N)c1
InChIInChI=1S/C13H13F2N3O2S/c1-17-21(19,20)9-3-5-13(11(16)7-9)18-12-4-2-8(14)6-10(12)15/h2-7,17-18H,16H2,1H3
InChIKeyNLCMNUPPGMJNTP-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.20
Rot. Bonds4

About 3-amino-4-(2,4-difluoroanilino)-N-methylbenzenesulfonamide

3-amino-4-(2,4-difluoroanilino)-N-methylbenzenesulfonamide (PubChem CID 43449192) has the molecular formula C13H13F2N3O2S and a molecular weight of 313.33 g/mol. Its IUPAC name is 3-amino-4-(2,4-difluoroanilino)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-(2,4-difluoroanilino)-N-methylbenzenesulfonamide
PubChem CID43449192
Molecular FormulaC13H13F2N3O2S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name3-amino-4-(2,4-difluoroanilino)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2ccc(F)cc2F)c(N)c1
InChIInChI=1S/C13H13F2N3O2S/c1-17-21(19,20)9-3-5-13(11(16)7-9)18-12-4-2-8(14)6-10(12)15/h2-7,17-18H,16H2,1H3
InChIKeyNLCMNUPPGMJNTP-UHFFFAOYSA-N
XLogP2.20
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.20
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

3-amino-4-(2,5-difluoroanilino)-N-methylbenzenesulfonamide
CID 43449169
3-amino-4-(2,4-difluoroanilino)benzenesulfonamide
CID 43153461
3-amino-4-(2,4-difluorophenyl)sulfanyl-N-methylbenzenesulfonamide
CID 43449360
3-amino-4-(2,4-dibromoanilino)-N-methylbenzenesulfonamide
CID 61475283
3-amino-4-(2-bromoanilino)-N-methylbenzenesulfonamide
CID 43449185
3-amino-4-(2,5-dimethylanilino)-N-methylbenzenesulfonamide
CID 43449178
3-amino-4-(tert-butylamino)-N-methylbenzenesulfonamide
CID 43449158
2-N-(2,4-difluorophenyl)-4,5-dimethylbenzene-1,2-diamine
CID 115126629
3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide
CID 54935258
3-amino-4-(5-chloro-2-fluoroanilino)benzenesulfonamide
CID 43438429
3-amino-N-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzenesulfonamide
CID 79352658
3-amino-4-bromo-N-(2-bromo-4-fluorophenyl)benzenesulfonamide
CID 115328712

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,4-difluoroanilino)-N-methylbenzenesulfonamide?
The IUPAC name of 3-amino-4-(2,4-difluoroanilino)-N-methylbenzenesulfonamide (CID 43449192) is 3-amino-4-(2,4-difluoroanilino)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-(2,4-difluoroanilino)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-(2,4-difluoroanilino)-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(Nc2ccc(F)cc2F)c(N)c1.
What is the InChIKey of 3-amino-4-(2,4-difluoroanilino)-N-methylbenzenesulfonamide?
The InChIKey is NLCMNUPPGMJNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2S/c1-17-21(19,20)9-3-5-13(11(16)7-9)18-12-4-2-8(14)6-10(12)15/h2-7,17-18H,16H2,1H3.
What are the key properties of 3-amino-4-(2,4-difluoroanilino)-N-methylbenzenesulfonamide?
3-amino-4-(2,4-difluoroanilino)-N-methylbenzenesulfonamide has a molecular weight of 313.33 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,4-difluoroanilino)-N-methylbenzenesulfonamide is sourced from PubChem (CID 43449192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).