tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate;tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-(2-trimethylsilylethyl)amino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate

C65H80Cl2N2O12S4Si — CID 158523782

IUPACtert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate;tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-(2-trimethylsilylethyl)amino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(N(CC[Si](C)(C)C)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1(COC1CCCCO1)c1ccccc1.CC(C)(C)OC(=O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1(COC1CCCCO1)c1ccccc1
InChIInChI=1S/C35H46ClNO6S2Si.C30H34ClNO6S2/c1-33(2,3)43-32(38)35(24-34(35,27-12-8-7-9-13-27)25-42-30-14-10-11-22-41-30)37(21-23-46(4,5)6)45(39,40)31-20-19-29(44-31)26-15-17-28(36)18-16-26;1-28(2,3)38-27(33)30(32-40(34,35)26-17-16-24(39-26)21-12-14-23(31)15-13-21)19-29(30,22-9-5-4-6-10-22)20-37-25-11-7-8-18-36-25/h7-9,12-13,15-20,30H,10-11,14,21-25H2,1-6H3;4-6,9-10,12-17,25,32H,7-8,11,18-20H2,1-3H3
InChIKeyHMNQEHQLJWYZAG-UHFFFAOYSA-N
MW1308.62 g/mol
LogP14.68
Rot. Bonds21

About tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate;tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-(2-trimethylsilylethyl)amino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate

tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate;tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-(2-trimethylsilylethyl)amino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate (PubChem CID 158523782) has the molecular formula C65H80Cl2N2O12S4Si and a molecular weight of 1308.62 g/mol. Its IUPAC name is tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate;tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-(2-trimethylsilylethyl)amino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate;tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-(2-trimethylsilylethyl)amino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate
PubChem CID158523782
Molecular FormulaC65H80Cl2N2O12S4Si
Molecular Weight1308.62 g/mol
Exact Mass1306.37
IUPAC Nametert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate;tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-(2-trimethylsilylethyl)amino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(N(CC[Si](C)(C)C)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1(COC1CCCCO1)c1ccccc1.CC(C)(C)OC(=O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1(COC1CCCCO1)c1ccccc1
InChIInChI=1S/C35H46ClNO6S2Si.C30H34ClNO6S2/c1-33(2,3)43-32(38)35(24-34(35,27-12-8-7-9-13-27)25-42-30-14-10-11-22-41-30)37(21-23-46(4,5)6)45(39,40)31-20-19-29(44-31)26-15-17-28(36)18-16-26;1-28(2,3)38-27(33)30(32-40(34,35)26-17-16-24(39-26)21-12-14-23(31)15-13-21)19-29(30,22-9-5-4-6-10-22)20-37-25-11-7-8-18-36-25/h7-9,12-13,15-20,30H,10-11,14,21-25H2,1-6H3;4-6,9-10,12-17,25,32H,7-8,11,18-20H2,1-3H3
InChIKeyHMNQEHQLJWYZAG-UHFFFAOYSA-N
XLogP14.68
TPSA173.07 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001308.62
LogP ≤ 514.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate;tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-(2-trimethylsilylethyl)amino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate;tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-(2-trimethylsilylethyl)amino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate;tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-(2-trimethylsilylethyl)amino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate (CID 158523782) is tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate;tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-(2-trimethylsilylethyl)amino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate;tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-(2-trimethylsilylethyl)amino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate;tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-(2-trimethylsilylethyl)amino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate is CC(C)(C)OC(=O)C1(N(CC[Si](C)(C)C)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1(COC1CCCCO1)c1ccccc1.CC(C)(C)OC(=O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1(COC1CCCCO1)c1ccccc1.
What is the InChIKey of tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate;tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-(2-trimethylsilylethyl)amino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate?
The InChIKey is HMNQEHQLJWYZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46ClNO6S2Si.C30H34ClNO6S2/c1-33(2,3)43-32(38)35(24-34(35,27-12-8-7-9-13-27)25-42-30-14-10-11-22-41-30)37(21-23-46(4,5)6)45(39,40)31-20-19-29(44-31)26-15-17-28(36)18-16-26;1-28(2,3)38-27(33)30(32-40(34,35)26-17-16-24(39-26)21-12-14-23(31)15-13-21)19-29(30,22-9-5-4-6-10-22)20-37-25-11-7-8-18-36-25/h7-9,12-13,15-20,30H,10-11,14,21-25H2,1-6H3;4-6,9-10,12-17,25,32H,7-8,11,18-20H2,1-3H3.
What are the key properties of tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate;tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-(2-trimethylsilylethyl)amino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate?
tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate;tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-(2-trimethylsilylethyl)amino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate has a molecular weight of 1308.62 g/mol, XLogP of 14.68, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate;tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-(2-trimethylsilylethyl)amino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 158523782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).