(2R,4S)-2-benzyl-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide

C25H25F2N3O6S — CID 118334905

IUPAC(2R,4S)-2-benzyl-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
SMILESO=C(NCc1ccc(F)cc1F)[C@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H25F2N3O6S/c26-20-7-6-18(24(27)14-20)15-28-25(32)19(12-17-4-2-1-3-5-17)13-22(31)16-29-37(35,36)23-10-8-21(9-11-23)30(33)34/h1-11,14,19,22,29,31H,12-13,15-16H2,(H,28,32)/t19-,22+/m1/s1
InChIKeyVVKDEXBDRYYOHW-KNQAVFIVSA-N
MW533.55 g/mol
LogP3.08
Rot. Bonds12

About (2R,4S)-2-benzyl-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide

(2R,4S)-2-benzyl-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide (PubChem CID 118334905) has the molecular formula C25H25F2N3O6S and a molecular weight of 533.55 g/mol. Its IUPAC name is (2R,4S)-2-benzyl-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide.

Molecular Properties

Compound Name(2R,4S)-2-benzyl-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
PubChem CID118334905
Molecular FormulaC25H25F2N3O6S
Molecular Weight533.55 g/mol
Exact Mass533.14
IUPAC Name(2R,4S)-2-benzyl-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
SMILESO=C(NCc1ccc(F)cc1F)[C@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H25F2N3O6S/c26-20-7-6-18(24(27)14-20)15-28-25(32)19(12-17-4-2-1-3-5-17)13-22(31)16-29-37(35,36)23-10-8-21(9-11-23)30(33)34/h1-11,14,19,22,29,31H,12-13,15-16H2,(H,28,32)/t19-,22+/m1/s1
InChIKeyVVKDEXBDRYYOHW-KNQAVFIVSA-N
XLogP3.08
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

(2R,4S)-N,2-dibenzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
CID 118334855
(2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-piperidin-1-ylpentanamide
CID 118334859
(2S,4S)-2-benzyl-N,N-diethyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
CID 118334873
1-(2,4-difluorophenyl)-N-(2-hydroxy-3-phenylpropyl)methanesulfonamide
CID 110018886
N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 113492787
2,4-difluoro-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide
CID 60583733
2-(4-fluorophenyl)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]acetamide
CID 60583708
N-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide
CID 5233001
2-(2-chloro-4-nitrophenyl)-N-(2-hydroxy-3-phenylpropyl)acetamide
CID 71917431
2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 43871262
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 28541083
N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 15751182

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-benzyl-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide?
The IUPAC name of (2R,4S)-2-benzyl-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide (CID 118334905) is (2R,4S)-2-benzyl-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide.
What is the SMILES notation for (2R,4S)-2-benzyl-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide?
The canonical SMILES for (2R,4S)-2-benzyl-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide is O=C(NCc1ccc(F)cc1F)[C@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R,4S)-2-benzyl-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide?
The InChIKey is VVKDEXBDRYYOHW-KNQAVFIVSA-N. The full InChI is InChI=1S/C25H25F2N3O6S/c26-20-7-6-18(24(27)14-20)15-28-25(32)19(12-17-4-2-1-3-5-17)13-22(31)16-29-37(35,36)23-10-8-21(9-11-23)30(33)34/h1-11,14,19,22,29,31H,12-13,15-16H2,(H,28,32)/t19-,22+/m1/s1.
What are the key properties of (2R,4S)-2-benzyl-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide?
(2R,4S)-2-benzyl-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide has a molecular weight of 533.55 g/mol, XLogP of 3.08, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-benzyl-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide is sourced from PubChem (CID 118334905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).