ethyl 1-[(4-methylphenyl)sulfonylmethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

C19H27NO6S — CID 69286790

IUPACethyl 1-[(4-methylphenyl)sulfonylmethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(CS(=O)(=O)c2ccc(C)cc2)CC1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO6S/c1-6-25-16(21)19(11-15(19)20-17(22)26-18(3,4)5)12-27(23,24)14-9-7-13(2)8-10-14/h7-10,15H,6,11-12H2,1-5H3,(H,20,22)
InChIKeyUKJGESKVXPCJBB-UHFFFAOYSA-N
MW397.49 g/mol
LogP2.62
Rot. Bonds6

About ethyl 1-[(4-methylphenyl)sulfonylmethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

ethyl 1-[(4-methylphenyl)sulfonylmethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (PubChem CID 69286790) has the molecular formula C19H27NO6S and a molecular weight of 397.49 g/mol. Its IUPAC name is ethyl 1-[(4-methylphenyl)sulfonylmethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-methylphenyl)sulfonylmethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
PubChem CID69286790
Molecular FormulaC19H27NO6S
Molecular Weight397.49 g/mol
Exact Mass397.16
IUPAC Nameethyl 1-[(4-methylphenyl)sulfonylmethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(CS(=O)(=O)c2ccc(C)cc2)CC1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO6S/c1-6-25-16(21)19(11-15(19)20-17(22)26-18(3,4)5)12-27(23,24)14-9-7-13(2)8-10-14/h7-10,15H,6,11-12H2,1-5H3,(H,20,22)
InChIKeyUKJGESKVXPCJBB-UHFFFAOYSA-N
XLogP2.62
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-methylphenyl)sulfonylmethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[(4-methylphenyl)sulfonylmethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (CID 69286790) is ethyl 1-[(4-methylphenyl)sulfonylmethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(4-methylphenyl)sulfonylmethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[(4-methylphenyl)sulfonylmethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is CCOC(=O)C1(CS(=O)(=O)c2ccc(C)cc2)CC1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 1-[(4-methylphenyl)sulfonylmethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The InChIKey is UKJGESKVXPCJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6S/c1-6-25-16(21)19(11-15(19)20-17(22)26-18(3,4)5)12-27(23,24)14-9-7-13(2)8-10-14/h7-10,15H,6,11-12H2,1-5H3,(H,20,22).
What are the key properties of ethyl 1-[(4-methylphenyl)sulfonylmethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
ethyl 1-[(4-methylphenyl)sulfonylmethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate has a molecular weight of 397.49 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-methylphenyl)sulfonylmethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 69286790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).