2-methylpropyl 2-[[bis(3-chlorophenyl)-oxo-λ6-sulfanylidene]amino]acetate

C18H19Cl2NO3S — CID 142587793

IUPAC2-methylpropyl 2-[[bis(3-chlorophenyl)-oxo-λ6-sulfanylidene]amino]acetate
SMILESCC(C)COC(=O)CN=S(=O)(c1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C18H19Cl2NO3S/c1-13(2)12-24-18(22)11-21-25(23,16-7-3-5-14(19)9-16)17-8-4-6-15(20)10-17/h3-10,13H,11-12H2,1-2H3
InChIKeyGEQJHYOPTSKSBZ-UHFFFAOYSA-N
MW400.33 g/mol
LogP5.08
Rot. Bonds6

About 2-methylpropyl 2-[[bis(3-chlorophenyl)-oxo-λ6-sulfanylidene]amino]acetate

2-methylpropyl 2-[[bis(3-chlorophenyl)-oxo-λ6-sulfanylidene]amino]acetate (PubChem CID 142587793) has the molecular formula C18H19Cl2NO3S and a molecular weight of 400.33 g/mol. Its IUPAC name is 2-methylpropyl 2-[[bis(3-chlorophenyl)-oxo-λ6-sulfanylidene]amino]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[[bis(3-chlorophenyl)-oxo-λ6-sulfanylidene]amino]acetate
PubChem CID142587793
Molecular FormulaC18H19Cl2NO3S
Molecular Weight400.33 g/mol
Exact Mass399.05
IUPAC Name2-methylpropyl 2-[[bis(3-chlorophenyl)-oxo-λ6-sulfanylidene]amino]acetate
SMILESCC(C)COC(=O)CN=S(=O)(c1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C18H19Cl2NO3S/c1-13(2)12-24-18(22)11-21-25(23,16-7-3-5-14(19)9-16)17-8-4-6-15(20)10-17/h3-10,13H,11-12H2,1-2H3
InChIKeyGEQJHYOPTSKSBZ-UHFFFAOYSA-N
XLogP5.08
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.33
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl 2-[[oxo-bis[3-(trifluoromethoxy)phenyl]-λ6-sulfanylidene]amino]acetate
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2-[[bis(3-chlorophenyl)-oxo-λ6-sulfanylidene]amino]acetic acid
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N-(3-chlorophenyl)sulfonyl-2-methylpropanamide
CID 47269833
1-(3-chlorophenyl)sulfonyl-3-methylpentan-2-ol
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(3-chlorophenyl)-ethyl-imino-oxo-λ6-sulfane
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1-chloro-3-(1-chloroethylsulfonyl)benzene
CID 173357719
methyl 3-[(3-chlorophenyl)sulfonylamino]-2-iodopropanoate
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CID 43084241

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[[bis(3-chlorophenyl)-oxo-λ6-sulfanylidene]amino]acetate?
The IUPAC name of 2-methylpropyl 2-[[bis(3-chlorophenyl)-oxo-λ6-sulfanylidene]amino]acetate (CID 142587793) is 2-methylpropyl 2-[[bis(3-chlorophenyl)-oxo-λ6-sulfanylidene]amino]acetate.
What is the SMILES notation for 2-methylpropyl 2-[[bis(3-chlorophenyl)-oxo-λ6-sulfanylidene]amino]acetate?
The canonical SMILES for 2-methylpropyl 2-[[bis(3-chlorophenyl)-oxo-λ6-sulfanylidene]amino]acetate is CC(C)COC(=O)CN=S(=O)(c1cccc(Cl)c1)c1cccc(Cl)c1.
What is the InChIKey of 2-methylpropyl 2-[[bis(3-chlorophenyl)-oxo-λ6-sulfanylidene]amino]acetate?
The InChIKey is GEQJHYOPTSKSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO3S/c1-13(2)12-24-18(22)11-21-25(23,16-7-3-5-14(19)9-16)17-8-4-6-15(20)10-17/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 2-methylpropyl 2-[[bis(3-chlorophenyl)-oxo-λ6-sulfanylidene]amino]acetate?
2-methylpropyl 2-[[bis(3-chlorophenyl)-oxo-λ6-sulfanylidene]amino]acetate has a molecular weight of 400.33 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[[bis(3-chlorophenyl)-oxo-λ6-sulfanylidene]amino]acetate is sourced from PubChem (CID 142587793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).