N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2-nitrobenzenesulfonamide

C23H22FN5O4S — CID 59235729

IUPACN-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2-nitrobenzenesulfonamide
SMILESCC[C@@H](CNc1ccc2c(cnn2-c2ccc(F)cc2)c1)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H22FN5O4S/c1-2-18(27-34(32,33)23-6-4-3-5-22(23)29(30)31)15-25-19-9-12-21-16(13-19)14-26-28(21)20-10-7-17(24)8-11-20/h3-14,18,25,27H,2,15H2,1H3/t18-/m0/s1
InChIKeyYPBGSGYTUBUQLB-SFHVURJKSA-N
MW483.53 g/mol
LogP4.24
Rot. Bonds9

About N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2-nitrobenzenesulfonamide

N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2-nitrobenzenesulfonamide (PubChem CID 59235729) has the molecular formula C23H22FN5O4S and a molecular weight of 483.53 g/mol. Its IUPAC name is N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2-nitrobenzenesulfonamide
PubChem CID59235729
Molecular FormulaC23H22FN5O4S
Molecular Weight483.53 g/mol
Exact Mass483.14
IUPAC NameN-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2-nitrobenzenesulfonamide
SMILESCC[C@@H](CNc1ccc2c(cnn2-c2ccc(F)cc2)c1)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H22FN5O4S/c1-2-18(27-34(32,33)23-6-4-3-5-22(23)29(30)31)15-25-19-9-12-21-16(13-19)14-26-28(21)20-10-7-17(24)8-11-20/h3-14,18,25,27H,2,15H2,1H3/t18-/m0/s1
InChIKeyYPBGSGYTUBUQLB-SFHVURJKSA-N
XLogP4.24
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2-nitrobenzenesulfonamide (CID 59235729) is N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2-nitrobenzenesulfonamide is CC[C@@H](CNc1ccc2c(cnn2-c2ccc(F)cc2)c1)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2-nitrobenzenesulfonamide?
The InChIKey is YPBGSGYTUBUQLB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22FN5O4S/c1-2-18(27-34(32,33)23-6-4-3-5-22(23)29(30)31)15-25-19-9-12-21-16(13-19)14-26-28(21)20-10-7-17(24)8-11-20/h3-14,18,25,27H,2,15H2,1H3/t18-/m0/s1.
What are the key properties of N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2-nitrobenzenesulfonamide?
N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2-nitrobenzenesulfonamide has a molecular weight of 483.53 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 59235729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).