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

C19H20Cl2N2O6S — CID 12005648

IUPACethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20Cl2N2O6S/c1-4-29-18(24)19(2,3)22(12-13-5-7-14(20)8-6-13)30(27,28)15-9-10-16(21)17(11-15)23(25)26/h5-11H,4,12H2,1-3H3
InChIKeyMVQBJPMUKCJWRA-UHFFFAOYSA-N
MW475.35 g/mol
LogP4.43
Rot. Bonds8

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

ethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-2-methylpropanoate (PubChem CID 12005648) has the molecular formula C19H20Cl2N2O6S and a molecular weight of 475.35 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-2-methylpropanoate
PubChem CID12005648
Molecular FormulaC19H20Cl2N2O6S
Molecular Weight475.35 g/mol
Exact Mass474.04
IUPAC Nameethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20Cl2N2O6S/c1-4-29-18(24)19(2,3)22(12-13-5-7-14(20)8-6-13)30(27,28)15-9-10-16(21)17(11-15)23(25)26/h5-11H,4,12H2,1-3H3
InChIKeyMVQBJPMUKCJWRA-UHFFFAOYSA-N
XLogP4.43
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 54.43
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 N-[(4-chloro-3-nitrophenyl)sulfonyl]-2-methyl-N-(4-methylbenzyl)alaninate
CID 12005636
ethyl N-[(4-chloro-3-nitrophenyl)sulfonyl]-2-methyl-N-(2-methylbenzyl)alaninate
CID 12005637
ethyl 2-methyl-N-(3-methylbenzyl)-N-[(3-nitrophenyl)sulfonyl]alaninate
CID 12005643
ethyl N-[(4-chloro-3-nitrophenyl)sulfonyl]-2-methyl-N-(3-methylbenzyl)alaninate
CID 12005647
Carboxylic acid deriv. A15
CID 23645768
2-[(4-Chloro-benzenesulfonyl)-(4-nitro-benzyl)-amino]-propionic acid
CID 44364648
2-[(4-Chloro-benzenesulfonyl)-(2-nitro-benzyl)-amino]-propionic acid
CID 44312394
Ethyl 2-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]acetate
CID 126479568
Ethyl 3-{N-[(4-chloro-3-nitrophenyl)methyl]4-chlorobenzenesulfonamido}-4-methylpentanoate
CID 5172230
2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]propanoic acid
CID 50893531
propan-2-yl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate
CID 50893649
ethyl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate
CID 50893650

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-2-methylpropanoate (CID 12005648) is ethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-2-methylpropanoate is CCOC(=O)C(C)(C)N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-2-methylpropanoate?
The InChIKey is MVQBJPMUKCJWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O6S/c1-4-29-18(24)19(2,3)22(12-13-5-7-14(20)8-6-13)30(27,28)15-9-10-16(21)17(11-15)23(25)26/h5-11H,4,12H2,1-3H3.
What are the key properties of ethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-2-methylpropanoate?
ethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-2-methylpropanoate has a molecular weight of 475.35 g/mol, XLogP of 4.43, 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-[(4-chlorophenyl)methyl]amino]-2-methylpropanoate is sourced from PubChem (CID 12005648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).