ethyl (3R)-1-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylate

C27H27N3O4S2 — CID 118963914

IUPACethyl (3R)-1-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCN(c2ccc(NS(=O)(=O)c3sc(-c4ccccc4)nc3C)c3ccccc23)C1
InChIInChI=1S/C27H27N3O4S2/c1-3-34-26(31)20-15-16-30(17-20)24-14-13-23(21-11-7-8-12-22(21)24)29-36(32,33)27-18(2)28-25(35-27)19-9-5-4-6-10-19/h4-14,20,29H,3,15-17H2,1-2H3/t20-/m1/s1
InChIKeyJMCYAKIQFBUYNK-HXUWFJFHSA-N
MW521.66 g/mol
LogP5.46
Rot. Bonds7

About ethyl (3R)-1-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylate

ethyl (3R)-1-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylate (PubChem CID 118963914) has the molecular formula C27H27N3O4S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is ethyl (3R)-1-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylate
PubChem CID118963914
Molecular FormulaC27H27N3O4S2
Molecular Weight521.66 g/mol
Exact Mass521.14
IUPAC Nameethyl (3R)-1-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCN(c2ccc(NS(=O)(=O)c3sc(-c4ccccc4)nc3C)c3ccccc23)C1
InChIInChI=1S/C27H27N3O4S2/c1-3-34-26(31)20-15-16-30(17-20)24-14-13-23(21-11-7-8-12-22(21)24)29-36(32,33)27-18(2)28-25(35-27)19-9-5-4-6-10-19/h4-14,20,29H,3,15-17H2,1-2H3/t20-/m1/s1
InChIKeyJMCYAKIQFBUYNK-HXUWFJFHSA-N
XLogP5.46
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylate (CID 118963914) is ethyl (3R)-1-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CCN(c2ccc(NS(=O)(=O)c3sc(-c4ccccc4)nc3C)c3ccccc23)C1.
What is the InChIKey of ethyl (3R)-1-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylate?
The InChIKey is JMCYAKIQFBUYNK-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H27N3O4S2/c1-3-34-26(31)20-15-16-30(17-20)24-14-13-23(21-11-7-8-12-22(21)24)29-36(32,33)27-18(2)28-25(35-27)19-9-5-4-6-10-19/h4-14,20,29H,3,15-17H2,1-2H3/t20-/m1/s1.
What are the key properties of ethyl (3R)-1-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylate?
ethyl (3R)-1-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylate has a molecular weight of 521.66 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 118963914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).