ethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-2-methylpropanoate

C20H23ClN2O6S — CID 12005647

IUPACethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N(Cc1cccc(C)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23ClN2O6S/c1-5-29-19(24)20(3,4)22(13-15-8-6-7-14(2)11-15)30(27,28)16-9-10-17(21)18(12-16)23(25)26/h6-12H,5,13H2,1-4H3
InChIKeyAQVPICIQVRNFNH-UHFFFAOYSA-N
MW454.93 g/mol
LogP4.09
Rot. Bonds8

About ethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-2-methylpropanoate

ethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-2-methylpropanoate (PubChem CID 12005647) has the molecular formula C20H23ClN2O6S and a molecular weight of 454.93 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-2-methylpropanoate
PubChem CID12005647
Molecular FormulaC20H23ClN2O6S
Molecular Weight454.93 g/mol
Exact Mass454.10
IUPAC Nameethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N(Cc1cccc(C)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23ClN2O6S/c1-5-29-19(24)20(3,4)22(13-15-8-6-7-14(2)11-15)30(27,28)16-9-10-17(21)18(12-16)23(25)26/h6-12H,5,13H2,1-4H3
InChIKeyAQVPICIQVRNFNH-UHFFFAOYSA-N
XLogP4.09
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 54.09
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-2-methylpropanoate (CID 12005647) is ethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-2-methylpropanoate is CCOC(=O)C(C)(C)N(Cc1cccc(C)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-2-methylpropanoate?
The InChIKey is AQVPICIQVRNFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O6S/c1-5-29-19(24)20(3,4)22(13-15-8-6-7-14(2)11-15)30(27,28)16-9-10-17(21)18(12-16)23(25)26/h6-12H,5,13H2,1-4H3.
What are the key properties of ethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-2-methylpropanoate?
ethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-2-methylpropanoate has a molecular weight of 454.93 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-2-methylpropanoate is sourced from PubChem (CID 12005647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).