2-fluoro-N-[(2S)-3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide

C21H22FN3O5S — CID 27685246

IUPAC2-fluoro-N-[(2S)-3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide
SMILESCc1c(C(=O)NNC(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)oc2ccccc12
InChIInChI=1S/C21H22FN3O5S/c1-12(2)18(25-31(28,29)17-11-7-5-9-15(17)22)20(26)23-24-21(27)19-13(3)14-8-4-6-10-16(14)30-19/h4-12,18,25H,1-3H3,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeySBHGYZFSEZLZKM-SFHVURJKSA-N
MW447.49 g/mol
LogP2.64
Rot. Bonds6

About 2-fluoro-N-[(2S)-3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide

2-fluoro-N-[(2S)-3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 27685246) has the molecular formula C21H22FN3O5S and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[(2S)-3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID27685246
Molecular FormulaC21H22FN3O5S
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC Name2-fluoro-N-[(2S)-3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide
SMILESCc1c(C(=O)NNC(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)oc2ccccc12
InChIInChI=1S/C21H22FN3O5S/c1-12(2)18(25-31(28,29)17-11-7-5-9-15(17)22)20(26)23-24-21(27)19-13(3)14-8-4-6-10-16(14)30-19/h4-12,18,25H,1-3H3,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeySBHGYZFSEZLZKM-SFHVURJKSA-N
XLogP2.64
TPSA117.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S)-3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[(2S)-3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide (CID 27685246) is 2-fluoro-N-[(2S)-3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[(2S)-3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[(2S)-3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide is Cc1c(C(=O)NNC(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)oc2ccccc12.
What is the InChIKey of 2-fluoro-N-[(2S)-3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is SBHGYZFSEZLZKM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22FN3O5S/c1-12(2)18(25-31(28,29)17-11-7-5-9-15(17)22)20(26)23-24-21(27)19-13(3)14-8-4-6-10-16(14)30-19/h4-12,18,25H,1-3H3,(H,23,26)(H,24,27)/t18-/m0/s1.
What are the key properties of 2-fluoro-N-[(2S)-3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide?
2-fluoro-N-[(2S)-3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 447.49 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2S)-3-methyl-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 27685246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).