formonitrile;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylate;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-ethylamino]-2-phenylcyclopropane-1-carboxylate

C49H45Cl2N3O8S2 — CID 158440744

IUPACformonitrile;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylate;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-ethylamino]-2-phenylcyclopropane-1-carboxylate
SMILESC#N.CCN(C1(C(=O)OC)CC1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.COC(=O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CC1c1ccccc1
InChIInChI=1S/C25H24ClNO4S.C23H20ClNO4S.CHN/c1-3-27(25(24(28)31-2)17-23(25)20-7-5-4-6-8-20)32(29,30)22-15-11-19(12-16-22)18-9-13-21(26)14-10-18;1-29-22(26)23(15-21(23)18-5-3-2-4-6-18)25-30(27,28)20-13-9-17(10-14-20)16-7-11-19(24)12-8-16;1-2/h4-16,23H,3,17H2,1-2H3;2-14,21,25H,15H2,1H3;1H
InChIKeyHCTZVGRMEWWOJR-UHFFFAOYSA-N
MW938.95 g/mol
LogP9.64
Rot. Bonds13

About formonitrile;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylate;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-ethylamino]-2-phenylcyclopropane-1-carboxylate

formonitrile;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylate;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-ethylamino]-2-phenylcyclopropane-1-carboxylate (PubChem CID 158440744) has the molecular formula C49H45Cl2N3O8S2 and a molecular weight of 938.95 g/mol. Its IUPAC name is formonitrile;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylate;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-ethylamino]-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameformonitrile;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylate;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-ethylamino]-2-phenylcyclopropane-1-carboxylate
PubChem CID158440744
Molecular FormulaC49H45Cl2N3O8S2
Molecular Weight938.95 g/mol
Exact Mass937.20
IUPAC Nameformonitrile;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylate;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-ethylamino]-2-phenylcyclopropane-1-carboxylate
SMILESC#N.CCN(C1(C(=O)OC)CC1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.COC(=O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CC1c1ccccc1
InChIInChI=1S/C25H24ClNO4S.C23H20ClNO4S.CHN/c1-3-27(25(24(28)31-2)17-23(25)20-7-5-4-6-8-20)32(29,30)22-15-11-19(12-16-22)18-9-13-21(26)14-10-18;1-29-22(26)23(15-21(23)18-5-3-2-4-6-18)25-30(27,28)20-13-9-17(10-14-20)16-7-11-19(24)12-8-16;1-2/h4-16,23H,3,17H2,1-2H3;2-14,21,25H,15H2,1H3;1H
InChIKeyHCTZVGRMEWWOJR-UHFFFAOYSA-N
XLogP9.64
TPSA159.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.95
LogP ≤ 59.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze formonitrile;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylate;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-ethylamino]-2-phenylcyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of formonitrile;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylate;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-ethylamino]-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of formonitrile;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylate;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-ethylamino]-2-phenylcyclopropane-1-carboxylate (CID 158440744) is formonitrile;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylate;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-ethylamino]-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for formonitrile;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylate;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-ethylamino]-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for formonitrile;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylate;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-ethylamino]-2-phenylcyclopropane-1-carboxylate is C#N.CCN(C1(C(=O)OC)CC1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.COC(=O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CC1c1ccccc1.
What is the InChIKey of formonitrile;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylate;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-ethylamino]-2-phenylcyclopropane-1-carboxylate?
The InChIKey is HCTZVGRMEWWOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO4S.C23H20ClNO4S.CHN/c1-3-27(25(24(28)31-2)17-23(25)20-7-5-4-6-8-20)32(29,30)22-15-11-19(12-16-22)18-9-13-21(26)14-10-18;1-29-22(26)23(15-21(23)18-5-3-2-4-6-18)25-30(27,28)20-13-9-17(10-14-20)16-7-11-19(24)12-8-16;1-2/h4-16,23H,3,17H2,1-2H3;2-14,21,25H,15H2,1H3;1H.
What are the key properties of formonitrile;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylate;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-ethylamino]-2-phenylcyclopropane-1-carboxylate?
formonitrile;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylate;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-ethylamino]-2-phenylcyclopropane-1-carboxylate has a molecular weight of 938.95 g/mol, XLogP of 9.64, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for formonitrile;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylate;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-ethylamino]-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 158440744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).