N-(4-azidobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide

C16H15Cl2FN4O2S — CID 22275969

IUPACN-(4-azidobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
SMILESCC(CCN=[N+]=[N-])N(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H15Cl2FN4O2S/c1-11(8-9-21-22-20)23(16-10-13(18)4-7-15(16)19)26(24,25)14-5-2-12(17)3-6-14/h2-7,10-11H,8-9H2,1H3
InChIKeyUGLBFQQLCRQMFU-UHFFFAOYSA-N
MW417.29 g/mol
LogP5.42
Rot. Bonds7

About N-(4-azidobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide

N-(4-azidobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide (PubChem CID 22275969) has the molecular formula C16H15Cl2FN4O2S and a molecular weight of 417.29 g/mol. Its IUPAC name is N-(4-azidobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-azidobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
PubChem CID22275969
Molecular FormulaC16H15Cl2FN4O2S
Molecular Weight417.29 g/mol
Exact Mass416.03
IUPAC NameN-(4-azidobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
SMILESCC(CCN=[N+]=[N-])N(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H15Cl2FN4O2S/c1-11(8-9-21-22-20)23(16-10-13(18)4-7-15(16)19)26(24,25)14-5-2-12(17)3-6-14/h2-7,10-11H,8-9H2,1H3
InChIKeyUGLBFQQLCRQMFU-UHFFFAOYSA-N
XLogP5.42
TPSA86.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.29
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 22276002
N-[(2R)-4-azidopentan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 139932054
4-chloro-N-(5-chloro-2-fluorophenyl)-N-[5-[(R)-ethylsulfinyl]pentan-2-yl]benzenesulfonamide
CID 54169080
N-[(2R)-4-bromobutan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 54340799
4-chloro-N-(2,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 57031982
4-chloro-N-(2,5-difluorophenyl)-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 22275591
4-chloro-N-(2,5-difluorophenyl)-N-[(2R)-5-methylsulfinylpentan-2-yl]benzenesulfonamide
CID 23401714
4-chloro-N-(2,5-dichlorophenyl)-N-(5-ethylsulfonylpentan-2-yl)benzenesulfonamide
CID 22275618
(2R)-N-butyl-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanamide;methane
CID 157477834
[(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)hexan-3-yl] butanoate
CID 58582895
4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-(diethylsulfamoyl)pentan-2-yl]benzenesulfonamide
CID 23401687
N-[(3R)-3-bromobutyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 70091590

Frequently Asked Questions

What is the IUPAC name of N-(4-azidobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide?
The IUPAC name of N-(4-azidobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide (CID 22275969) is N-(4-azidobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for N-(4-azidobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide?
The canonical SMILES for N-(4-azidobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide is CC(CCN=[N+]=[N-])N(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-(4-azidobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide?
The InChIKey is UGLBFQQLCRQMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2FN4O2S/c1-11(8-9-21-22-20)23(16-10-13(18)4-7-15(16)19)26(24,25)14-5-2-12(17)3-6-14/h2-7,10-11H,8-9H2,1H3.
What are the key properties of N-(4-azidobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide?
N-(4-azidobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide has a molecular weight of 417.29 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-azidobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide is sourced from PubChem (CID 22275969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).