ethyl (1R,2R,3R)-2-[4-(cyclopropylsulfonylamino)phenyl]-3-phenylcyclopropane-1-carboxylate

C21H23NO4S — CID 86721116

IUPACethyl (1R,2R,3R)-2-[4-(cyclopropylsulfonylamino)phenyl]-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(NS(=O)(=O)C2CC2)cc1
InChIInChI=1S/C21H23NO4S/c1-2-26-21(23)20-18(14-6-4-3-5-7-14)19(20)15-8-10-16(11-9-15)22-27(24,25)17-12-13-17/h3-11,17-20,22H,2,12-13H2,1H3/t18-,19-,20-/m1/s1
InChIKeyXQWVZSDDBMXPKF-VAMGGRTRSA-N
MW385.49 g/mol
LogP3.65
Rot. Bonds7

About ethyl (1R,2R,3R)-2-[4-(cyclopropylsulfonylamino)phenyl]-3-phenylcyclopropane-1-carboxylate

ethyl (1R,2R,3R)-2-[4-(cyclopropylsulfonylamino)phenyl]-3-phenylcyclopropane-1-carboxylate (PubChem CID 86721116) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is ethyl (1R,2R,3R)-2-[4-(cyclopropylsulfonylamino)phenyl]-3-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3R)-2-[4-(cyclopropylsulfonylamino)phenyl]-3-phenylcyclopropane-1-carboxylate
PubChem CID86721116
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Nameethyl (1R,2R,3R)-2-[4-(cyclopropylsulfonylamino)phenyl]-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(NS(=O)(=O)C2CC2)cc1
InChIInChI=1S/C21H23NO4S/c1-2-26-21(23)20-18(14-6-4-3-5-7-14)19(20)15-8-10-16(11-9-15)22-27(24,25)17-12-13-17/h3-11,17-20,22H,2,12-13H2,1H3/t18-,19-,20-/m1/s1
InChIKeyXQWVZSDDBMXPKF-VAMGGRTRSA-N
XLogP3.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3R)-2-[4-(cyclopropylsulfonylamino)phenyl]-3-phenylcyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3R)-2-[4-(cyclopropylsulfonylamino)phenyl]-3-phenylcyclopropane-1-carboxylate (CID 86721116) is ethyl (1R,2R,3R)-2-[4-(cyclopropylsulfonylamino)phenyl]-3-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3R)-2-[4-(cyclopropylsulfonylamino)phenyl]-3-phenylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3R)-2-[4-(cyclopropylsulfonylamino)phenyl]-3-phenylcyclopropane-1-carboxylate is CCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(NS(=O)(=O)C2CC2)cc1.
What is the InChIKey of ethyl (1R,2R,3R)-2-[4-(cyclopropylsulfonylamino)phenyl]-3-phenylcyclopropane-1-carboxylate?
The InChIKey is XQWVZSDDBMXPKF-VAMGGRTRSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-2-26-21(23)20-18(14-6-4-3-5-7-14)19(20)15-8-10-16(11-9-15)22-27(24,25)17-12-13-17/h3-11,17-20,22H,2,12-13H2,1H3/t18-,19-,20-/m1/s1.
What are the key properties of ethyl (1R,2R,3R)-2-[4-(cyclopropylsulfonylamino)phenyl]-3-phenylcyclopropane-1-carboxylate?
ethyl (1R,2R,3R)-2-[4-(cyclopropylsulfonylamino)phenyl]-3-phenylcyclopropane-1-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3R)-2-[4-(cyclopropylsulfonylamino)phenyl]-3-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 86721116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).