N-[(2R)-4-azidopentan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide

C17H17ClF2N4O2S — CID 139932054

IUPACN-[(2R)-4-azidopentan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
SMILESCC(C[C@@H](C)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1)N=[N+]=[N-]
InChIInChI=1S/C17H17ClF2N4O2S/c1-11(22-23-21)9-12(2)24(17-10-14(19)5-8-16(17)20)27(25,26)15-6-3-13(18)4-7-15/h3-8,10-12H,9H2,1-2H3/t11?,12-/m1/s1
InChIKeyIDQJTRNTIWUVLB-PIJUOVFKSA-N
MW414.87 g/mol
LogP5.29
Rot. Bonds7

About N-[(2R)-4-azidopentan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide

N-[(2R)-4-azidopentan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide (PubChem CID 139932054) has the molecular formula C17H17ClF2N4O2S and a molecular weight of 414.87 g/mol. Its IUPAC name is N-[(2R)-4-azidopentan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-4-azidopentan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
PubChem CID139932054
Molecular FormulaC17H17ClF2N4O2S
Molecular Weight414.87 g/mol
Exact Mass414.07
IUPAC NameN-[(2R)-4-azidopentan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
SMILESCC(C[C@@H](C)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1)N=[N+]=[N-]
InChIInChI=1S/C17H17ClF2N4O2S/c1-11(22-23-21)9-12(2)24(17-10-14(19)5-8-16(17)20)27(25,26)15-6-3-13(18)4-7-15/h3-8,10-12H,9H2,1-2H3/t11?,12-/m1/s1
InChIKeyIDQJTRNTIWUVLB-PIJUOVFKSA-N
XLogP5.29
TPSA86.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.87
LogP ≤ 55.29
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

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
N-(4-azidobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 22275969
N-[(2R)-4-bromobutan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 54340799
4-chloro-N-(2,5-difluorophenyl)-N-[(2R)-5-methylsulfinylpentan-2-yl]benzenesulfonamide
CID 23401714
N-(4-aminobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 22276002
4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-(5-fluoro-2-propylphenyl)ethyl]benzenesulfonamide
CID 173210185
4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide
CID 56981587
[(2R)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propyl] pyridine-4-carboxylate
CID 141028061
4-chloro-N-(5-chloro-2-fluorophenyl)-N-[5-[(R)-ethylsulfinyl]pentan-2-yl]benzenesulfonamide
CID 54169080
4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(hydroxymethyl)-4-methylphenyl]ethyl]benzenesulfonamide
CID 23401919
N-[(4R)-4-amino-4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)butan-2-yl]-4-chloro-N-(2-chloro-5-fluorophenyl)benzenesulfonamide
CID 87985851

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-azidopentan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide?
The IUPAC name of N-[(2R)-4-azidopentan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide (CID 139932054) is N-[(2R)-4-azidopentan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide.
What is the SMILES notation for N-[(2R)-4-azidopentan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide?
The canonical SMILES for N-[(2R)-4-azidopentan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide is CC(C[C@@H](C)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1)N=[N+]=[N-].
What is the InChIKey of N-[(2R)-4-azidopentan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide?
The InChIKey is IDQJTRNTIWUVLB-PIJUOVFKSA-N. The full InChI is InChI=1S/C17H17ClF2N4O2S/c1-11(22-23-21)9-12(2)24(17-10-14(19)5-8-16(17)20)27(25,26)15-6-3-13(18)4-7-15/h3-8,10-12H,9H2,1-2H3/t11?,12-/m1/s1.
What are the key properties of N-[(2R)-4-azidopentan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide?
N-[(2R)-4-azidopentan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide has a molecular weight of 414.87 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-azidopentan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide is sourced from PubChem (CID 139932054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).