ethyl 3-methyl-2-[(3-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]butanoate

C21H26N2O6S — CID 3280981

IUPACethyl 3-methyl-2-[(3-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]butanoate
SMILESCCOC(=O)C(C(C)C)N(Cc1cccc(C)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N2O6S/c1-5-29-21(24)20(15(2)3)22(14-17-8-6-7-16(4)13-17)30(27,28)19-11-9-18(10-12-19)23(25)26/h6-13,15,20H,5,14H2,1-4H3
InChIKeyVSMOKVGDNJALSG-UHFFFAOYSA-N
MW434.51 g/mol
LogP3.68
Rot. Bonds9

About ethyl 3-methyl-2-[(3-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]butanoate

ethyl 3-methyl-2-[(3-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]butanoate (PubChem CID 3280981) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is ethyl 3-methyl-2-[(3-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[(3-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]butanoate
PubChem CID3280981
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Nameethyl 3-methyl-2-[(3-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]butanoate
SMILESCCOC(=O)C(C(C)C)N(Cc1cccc(C)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N2O6S/c1-5-29-21(24)20(15(2)3)22(14-17-8-6-7-16(4)13-17)30(27,28)19-11-9-18(10-12-19)23(25)26/h6-13,15,20H,5,14H2,1-4H3
InChIKeyVSMOKVGDNJALSG-UHFFFAOYSA-N
XLogP3.68
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.68
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
N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022749
ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate
CID 4154326
(2S)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100551330
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132688366
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132686057
2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 126069692
N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2951716
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100656840
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132742539
(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100668890
phenacyl (2S)-3-methyl-2-[methyl-(4-nitrophenyl)sulfonylamino]butanoate
CID 45140419

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[(3-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]butanoate?
The IUPAC name of ethyl 3-methyl-2-[(3-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]butanoate (CID 3280981) is ethyl 3-methyl-2-[(3-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[(3-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[(3-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]butanoate is CCOC(=O)C(C(C)C)N(Cc1cccc(C)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-methyl-2-[(3-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]butanoate?
The InChIKey is VSMOKVGDNJALSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-5-29-21(24)20(15(2)3)22(14-17-8-6-7-16(4)13-17)30(27,28)19-11-9-18(10-12-19)23(25)26/h6-13,15,20H,5,14H2,1-4H3.
What are the key properties of ethyl 3-methyl-2-[(3-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]butanoate?
ethyl 3-methyl-2-[(3-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]butanoate has a molecular weight of 434.51 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[(3-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]butanoate is sourced from PubChem (CID 3280981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).