N-[2-[(3-aminophenyl)methylsulfonyl]-5-chlorophenyl]-4-chloro-2-fluorobenzenesulfonamide

C19H15Cl2FN2O4S2 — CID 67972831

IUPACN-[2-[(3-aminophenyl)methylsulfonyl]-5-chlorophenyl]-4-chloro-2-fluorobenzenesulfonamide
SMILESNc1cccc(CS(=O)(=O)c2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)cc2F)c1
InChIInChI=1S/C19H15Cl2FN2O4S2/c20-13-4-6-18(16(22)9-13)30(27,28)24-17-10-14(21)5-7-19(17)29(25,26)11-12-2-1-3-15(23)8-12/h1-10,24H,11,23H2
InChIKeyKZIYPMOPVRCFIO-UHFFFAOYSA-N
MW489.38 g/mol
LogP4.49
Rot. Bonds6

About N-[2-[(3-aminophenyl)methylsulfonyl]-5-chlorophenyl]-4-chloro-2-fluorobenzenesulfonamide

N-[2-[(3-aminophenyl)methylsulfonyl]-5-chlorophenyl]-4-chloro-2-fluorobenzenesulfonamide (PubChem CID 67972831) has the molecular formula C19H15Cl2FN2O4S2 and a molecular weight of 489.38 g/mol. Its IUPAC name is N-[2-[(3-aminophenyl)methylsulfonyl]-5-chlorophenyl]-4-chloro-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-aminophenyl)methylsulfonyl]-5-chlorophenyl]-4-chloro-2-fluorobenzenesulfonamide
PubChem CID67972831
Molecular FormulaC19H15Cl2FN2O4S2
Molecular Weight489.38 g/mol
Exact Mass487.98
IUPAC NameN-[2-[(3-aminophenyl)methylsulfonyl]-5-chlorophenyl]-4-chloro-2-fluorobenzenesulfonamide
SMILESNc1cccc(CS(=O)(=O)c2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)cc2F)c1
InChIInChI=1S/C19H15Cl2FN2O4S2/c20-13-4-6-18(16(22)9-13)30(27,28)24-17-10-14(21)5-7-19(17)29(25,26)11-12-2-1-3-15(23)8-12/h1-10,24H,11,23H2
InChIKeyKZIYPMOPVRCFIO-UHFFFAOYSA-N
XLogP4.49
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.38
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-aminophenyl)methylsulfonyl]-5-chlorophenyl]-4-chloro-2-fluorobenzenesulfonamide?
The IUPAC name of N-[2-[(3-aminophenyl)methylsulfonyl]-5-chlorophenyl]-4-chloro-2-fluorobenzenesulfonamide (CID 67972831) is N-[2-[(3-aminophenyl)methylsulfonyl]-5-chlorophenyl]-4-chloro-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[(3-aminophenyl)methylsulfonyl]-5-chlorophenyl]-4-chloro-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-[(3-aminophenyl)methylsulfonyl]-5-chlorophenyl]-4-chloro-2-fluorobenzenesulfonamide is Nc1cccc(CS(=O)(=O)c2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)cc2F)c1.
What is the InChIKey of N-[2-[(3-aminophenyl)methylsulfonyl]-5-chlorophenyl]-4-chloro-2-fluorobenzenesulfonamide?
The InChIKey is KZIYPMOPVRCFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FN2O4S2/c20-13-4-6-18(16(22)9-13)30(27,28)24-17-10-14(21)5-7-19(17)29(25,26)11-12-2-1-3-15(23)8-12/h1-10,24H,11,23H2.
What are the key properties of N-[2-[(3-aminophenyl)methylsulfonyl]-5-chlorophenyl]-4-chloro-2-fluorobenzenesulfonamide?
N-[2-[(3-aminophenyl)methylsulfonyl]-5-chlorophenyl]-4-chloro-2-fluorobenzenesulfonamide has a molecular weight of 489.38 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-aminophenyl)methylsulfonyl]-5-chlorophenyl]-4-chloro-2-fluorobenzenesulfonamide is sourced from PubChem (CID 67972831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).