(2S)-2-[benzyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]-N-hydroxypropanamide

C17H18FN3O5S — CID 101074343

IUPAC(2S)-2-[benzyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]-N-hydroxypropanamide
SMILESC[C@@H](C(=O)NO)N(Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O5S/c1-12(16(22)19-24)21(11-13-5-3-2-4-6-13)17(23)20-27(25,26)15-9-7-14(18)8-10-15/h2-10,12,24H,11H2,1H3,(H,19,22)(H,20,23)/t12-/m0/s1
InChIKeyDGZJHVCWFBMZAA-LBPRGKRZSA-N
MW395.41 g/mol
LogP1.62
Rot. Bonds6

About (2S)-2-[benzyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]-N-hydroxypropanamide

(2S)-2-[benzyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]-N-hydroxypropanamide (PubChem CID 101074343) has the molecular formula C17H18FN3O5S and a molecular weight of 395.41 g/mol. Its IUPAC name is (2S)-2-[benzyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]-N-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]-N-hydroxypropanamide
PubChem CID101074343
Molecular FormulaC17H18FN3O5S
Molecular Weight395.41 g/mol
Exact Mass395.10
IUPAC Name(2S)-2-[benzyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]-N-hydroxypropanamide
SMILESC[C@@H](C(=O)NO)N(Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O5S/c1-12(16(22)19-24)21(11-13-5-3-2-4-6-13)17(23)20-27(25,26)15-9-7-14(18)8-10-15/h2-10,12,24H,11H2,1H3,(H,19,22)(H,20,23)/t12-/m0/s1
InChIKeyDGZJHVCWFBMZAA-LBPRGKRZSA-N
XLogP1.62
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorophenyl)methyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]propanoic acid
CID 23645817
1-benzyl-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-propan-2-ylurea
CID 108907948
(2S)-2-[benzyl(naphthalen-1-ylcarbamoyl)amino]-N-hydroxypropanamide
CID 101074352
(2R)-2-[benzyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100519786
(2S)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100563108
2-[benzyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(3-hydroxypropyl)propanamide
CID 133148647
2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132736954
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-benzylamino]-N-propylpropanamide
CID 132681757
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132682330
(2S)-2-[benzenesulfonylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanoic acid
CID 11090819
N-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 47268952
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132736963

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]-N-hydroxypropanamide?
The IUPAC name of (2S)-2-[benzyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]-N-hydroxypropanamide (CID 101074343) is (2S)-2-[benzyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]-N-hydroxypropanamide.
What is the SMILES notation for (2S)-2-[benzyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]-N-hydroxypropanamide?
The canonical SMILES for (2S)-2-[benzyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]-N-hydroxypropanamide is C[C@@H](C(=O)NO)N(Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[benzyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]-N-hydroxypropanamide?
The InChIKey is DGZJHVCWFBMZAA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18FN3O5S/c1-12(16(22)19-24)21(11-13-5-3-2-4-6-13)17(23)20-27(25,26)15-9-7-14(18)8-10-15/h2-10,12,24H,11H2,1H3,(H,19,22)(H,20,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]-N-hydroxypropanamide?
(2S)-2-[benzyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]-N-hydroxypropanamide has a molecular weight of 395.41 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]-N-hydroxypropanamide is sourced from PubChem (CID 101074343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).