3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide

C13H11Cl2FN2O2S — CID 62539057

IUPAC3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCc2ccc(F)c(Cl)c2)ccc1Cl
InChIInChI=1S/C13H11Cl2FN2O2S/c14-10-3-2-9(6-13(10)17)21(19,20)18-7-8-1-4-12(16)11(15)5-8/h1-6,18H,7,17H2
InChIKeyUQCSAKWQAXOOMS-UHFFFAOYSA-N
MW349.21 g/mol
LogP3.19
Rot. Bonds4

About 3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide

3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 62539057) has the molecular formula C13H11Cl2FN2O2S and a molecular weight of 349.21 g/mol. Its IUPAC name is 3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
PubChem CID62539057
Molecular FormulaC13H11Cl2FN2O2S
Molecular Weight349.21 g/mol
Exact Mass347.99
IUPAC Name3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCc2ccc(F)c(Cl)c2)ccc1Cl
InChIInChI=1S/C13H11Cl2FN2O2S/c14-10-3-2-9(6-13(10)17)21(19,20)18-7-8-1-4-12(16)11(15)5-8/h1-6,18H,7,17H2
InChIKeyUQCSAKWQAXOOMS-UHFFFAOYSA-N
XLogP3.19
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 53.19
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

4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 115330027
3-chloro-N-[(4-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 26945724
3-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 28970051
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5-fluorobenzenesulfonamide
CID 63322498
3-amino-4-chloro-N-[(4-ethylphenyl)methyl]benzenesulfonamide
CID 106899207
N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 3752569
3-chloro-4-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 24581072
3-chloro-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 25039269
3-amino-N-benzyl-4-fluorobenzenesulfonamide
CID 29272366
3-amino-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 61028920
3-amino-4-[(3-chloro-4-fluorophenyl)methylamino]benzenesulfonamide
CID 62537254
N-[(3-chloro-4-fluorophenyl)methyl]-2-fluorobenzenesulfonamide
CID 62537779

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide (CID 62539057) is 3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide is Nc1cc(S(=O)(=O)NCc2ccc(F)c(Cl)c2)ccc1Cl.
What is the InChIKey of 3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is UQCSAKWQAXOOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2FN2O2S/c14-10-3-2-9(6-13(10)17)21(19,20)18-7-8-1-4-12(16)11(15)5-8/h1-6,18H,7,17H2.
What are the key properties of 3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide?
3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 349.21 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 62539057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).