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

C22H29N3O6S — CID 118334873

IUPAC(2S,4S)-2-benzyl-N,N-diethyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
SMILESCCN(CC)C(=O)[C@@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H29N3O6S/c1-3-24(4-2)22(27)18(14-17-8-6-5-7-9-17)15-20(26)16-23-32(30,31)21-12-10-19(11-13-21)25(28)29/h5-13,18,20,23,26H,3-4,14-16H2,1-2H3/t18-,20-/m0/s1
InChIKeyZVIKQIYCFVKPPN-ICSRJNTNSA-N
MW463.56 g/mol
LogP2.35
Rot. Bonds12

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

(2S,4S)-2-benzyl-N,N-diethyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide (PubChem CID 118334873) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is (2S,4S)-2-benzyl-N,N-diethyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide.

Molecular Properties

Compound Name(2S,4S)-2-benzyl-N,N-diethyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
PubChem CID118334873
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC Name(2S,4S)-2-benzyl-N,N-diethyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
SMILESCCN(CC)C(=O)[C@@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H29N3O6S/c1-3-24(4-2)22(27)18(14-17-8-6-5-7-9-17)15-20(26)16-23-32(30,31)21-12-10-19(11-13-21)25(28)29/h5-13,18,20,23,26H,3-4,14-16H2,1-2H3/t18-,20-/m0/s1
InChIKeyZVIKQIYCFVKPPN-ICSRJNTNSA-N
XLogP2.35
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.35
H-Bond Donors ≤ 52
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
(2R,4S)-2-benzyl-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
CID 118334905
N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 113492787
N-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide
CID 5233001
4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201
2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pentanamide
CID 123549419
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzenesulfonamide
CID 104626172
4-methyl-N-[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propyl]benzenesulfonamide
CID 71168481
N-benzyl-N-methyl-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192886
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
(2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(4-nitrophenyl)sulfonylhexanamide
CID 159660638

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-benzyl-N,N-diethyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide?
The IUPAC name of (2S,4S)-2-benzyl-N,N-diethyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide (CID 118334873) is (2S,4S)-2-benzyl-N,N-diethyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide.
What is the SMILES notation for (2S,4S)-2-benzyl-N,N-diethyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide?
The canonical SMILES for (2S,4S)-2-benzyl-N,N-diethyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide is CCN(CC)C(=O)[C@@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,4S)-2-benzyl-N,N-diethyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide?
The InChIKey is ZVIKQIYCFVKPPN-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-3-24(4-2)22(27)18(14-17-8-6-5-7-9-17)15-20(26)16-23-32(30,31)21-12-10-19(11-13-21)25(28)29/h5-13,18,20,23,26H,3-4,14-16H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of (2S,4S)-2-benzyl-N,N-diethyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide?
(2S,4S)-2-benzyl-N,N-diethyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide has a molecular weight of 463.56 g/mol, XLogP of 2.35, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-benzyl-N,N-diethyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide is sourced from PubChem (CID 118334873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).