4-chloro-3-fluoro-N-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide

C11H16ClFN2O2S — CID 81458456

IUPAC4-chloro-3-fluoro-N-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1cc(F)c(Cl)c(CNC(C)C)c1
InChIInChI=1S/C11H16ClFN2O2S/c1-7(2)15-6-8-4-9(18(16,17)14-3)5-10(13)11(8)12/h4-5,7,14-15H,6H2,1-3H3
InChIKeyKUVFEQWDMNOION-UHFFFAOYSA-N
MW294.78 g/mol
LogP1.89
Rot. Bonds5

About 4-chloro-3-fluoro-N-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide

4-chloro-3-fluoro-N-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide (PubChem CID 81458456) has the molecular formula C11H16ClFN2O2S and a molecular weight of 294.78 g/mol. Its IUPAC name is 4-chloro-3-fluoro-N-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-fluoro-N-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide
PubChem CID81458456
Molecular FormulaC11H16ClFN2O2S
Molecular Weight294.78 g/mol
Exact Mass294.06
IUPAC Name4-chloro-3-fluoro-N-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1cc(F)c(Cl)c(CNC(C)C)c1
InChIInChI=1S/C11H16ClFN2O2S/c1-7(2)15-6-8-4-9(18(16,17)14-3)5-10(13)11(8)12/h4-5,7,14-15H,6H2,1-3H3
InChIKeyKUVFEQWDMNOION-UHFFFAOYSA-N
XLogP1.89
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-fluoro-N-methyl-N-propan-2-yl-5-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 81450479
4-chloro-3-(chloromethyl)-5-fluoro-N-methylbenzenesulfonamide
CID 81458333
4-chloro-3-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 81462040
4-chloro-N-(2,2-difluoroethyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 115409189
4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 81451983
4-chloro-N-ethyl-3-fluoro-5-(methylaminomethyl)-N-propan-2-ylbenzenesulfonamide
CID 81457009
3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053877
4-chloro-N-(2,2-dimethylbutyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 103466084
4-chloro-3-(ethylaminomethyl)-5-fluoro-N-propylbenzenesulfonamide
CID 81457570
3-(aminomethyl)-4-chloro-5-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 106028820
4-chloro-N-cyclopropyl-3-[(cyclopropylamino)methyl]-5-fluorobenzenesulfonamide
CID 81457354
3-(aminomethyl)-4-chloro-5-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 106032224

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-N-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-3-fluoro-N-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide (CID 81458456) is 4-chloro-3-fluoro-N-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-fluoro-N-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-3-fluoro-N-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide is CNS(=O)(=O)c1cc(F)c(Cl)c(CNC(C)C)c1.
What is the InChIKey of 4-chloro-3-fluoro-N-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide?
The InChIKey is KUVFEQWDMNOION-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClFN2O2S/c1-7(2)15-6-8-4-9(18(16,17)14-3)5-10(13)11(8)12/h4-5,7,14-15H,6H2,1-3H3.
What are the key properties of 4-chloro-3-fluoro-N-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide?
4-chloro-3-fluoro-N-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide has a molecular weight of 294.78 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-N-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 81458456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).