ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate

C21H26N2O6S — CID 4154326

IUPACethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)N(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N2O6S/c1-4-29-21(24)20(14-16(2)3)22(15-17-8-6-5-7-9-17)30(27,28)19-12-10-18(11-13-19)23(25)26/h5-13,16,20H,4,14-15H2,1-3H3
InChIKeyVCHRZVWPFNKOLT-UHFFFAOYSA-N
MW434.51 g/mol
LogP3.76
Rot. Bonds10

About ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate

ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate (PubChem CID 4154326) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate
PubChem CID4154326
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Nameethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)N(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N2O6S/c1-4-29-21(24)20(14-16(2)3)22(15-17-8-6-5-7-9-17)30(27,28)19-12-10-18(11-13-19)23(25)26/h5-13,16,20H,4,14-15H2,1-3H3
InChIKeyVCHRZVWPFNKOLT-UHFFFAOYSA-N
XLogP3.76
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
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

ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-3-methylpentanoate
CID 4184123
ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]pentanoate
CID 11017302
ethyl 3-methyl-2-[(3-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]butanoate
CID 3280981
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22907064
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
N-benzyl-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide
CID 5061131
N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2951716
N-benzyl-4-nitro-N-pyridin-2-ylbenzenesulfonamide
CID 1087314
ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
methyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate
CID 21103279
benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
CID 23385504
(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 11825728

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate?
The IUPAC name of ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate (CID 4154326) is ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate is CCOC(=O)C(CC(C)C)N(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate?
The InChIKey is VCHRZVWPFNKOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-4-29-21(24)20(14-16(2)3)22(15-17-8-6-5-7-9-17)30(27,28)19-12-10-18(11-13-19)23(25)26/h5-13,16,20H,4,14-15H2,1-3H3.
What are the key properties of ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate?
ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate has a molecular weight of 434.51 g/mol, XLogP of 3.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate is sourced from PubChem (CID 4154326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).