5-amino-2-chloro-4-fluoro-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide

C13H13ClFN3O2S — CID 61113797

IUPAC5-amino-2-chloro-4-fluoro-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCN(Cc1ccccn1)S(=O)(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C13H13ClFN3O2S/c1-18(8-9-4-2-3-5-17-9)21(19,20)13-7-12(16)11(15)6-10(13)14/h2-7H,8,16H2,1H3
InChIKeyKBNBENARHKALJS-UHFFFAOYSA-N
MW329.78 g/mol
LogP2.28
Rot. Bonds4

About 5-amino-2-chloro-4-fluoro-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide

5-amino-2-chloro-4-fluoro-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide (PubChem CID 61113797) has the molecular formula C13H13ClFN3O2S and a molecular weight of 329.78 g/mol. Its IUPAC name is 5-amino-2-chloro-4-fluoro-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-chloro-4-fluoro-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
PubChem CID61113797
Molecular FormulaC13H13ClFN3O2S
Molecular Weight329.78 g/mol
Exact Mass329.04
IUPAC Name5-amino-2-chloro-4-fluoro-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCN(Cc1ccccn1)S(=O)(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C13H13ClFN3O2S/c1-18(8-9-4-2-3-5-17-9)21(19,20)13-7-12(16)11(15)6-10(13)14/h2-7H,8,16H2,1H3
InChIKeyKBNBENARHKALJS-UHFFFAOYSA-N
XLogP2.28
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-chloro-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 43564918
3-amino-2-bromo-5-chloro-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 62957761
5-amino-2-chloro-4-fluoro-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 61112651
5-amino-2-chloro-4-fluoro-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 61111716
5-amino-2-chloro-4-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 61114334
3-amino-4-fluoro-N,5-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 115421252
2-bromo-4-fluoro-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 47257761
4-fluoro-N,3-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 110724645
3-chloro-4-(hydroxymethyl)-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 107090630
4-amino-2,6-dibromo-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 43564889
1-(4-chlorophenyl)-N-methyl-N-(pyridin-2-ylmethyl)methanesulfonamide
CID 110724661
4-tert-butyl-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 110724675

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-4-fluoro-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-amino-2-chloro-4-fluoro-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide (CID 61113797) is 5-amino-2-chloro-4-fluoro-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-chloro-4-fluoro-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-2-chloro-4-fluoro-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide is CN(Cc1ccccn1)S(=O)(=O)c1cc(N)c(F)cc1Cl.
What is the InChIKey of 5-amino-2-chloro-4-fluoro-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The InChIKey is KBNBENARHKALJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O2S/c1-18(8-9-4-2-3-5-17-9)21(19,20)13-7-12(16)11(15)6-10(13)14/h2-7H,8,16H2,1H3.
What are the key properties of 5-amino-2-chloro-4-fluoro-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide?
5-amino-2-chloro-4-fluoro-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide has a molecular weight of 329.78 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-4-fluoro-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 61113797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).