(3R)-1-[4-[(2-methoxy-4-methylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid

C23H24N2O5S — CID 118952781

IUPAC(3R)-1-[4-[(2-methoxy-4-methylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(C)ccc1S(=O)(=O)Nc1ccc(N2CC[C@@H](C(=O)O)C2)c2ccccc12
InChIInChI=1S/C23H24N2O5S/c1-15-7-10-22(21(13-15)30-2)31(28,29)24-19-8-9-20(18-6-4-3-5-17(18)19)25-12-11-16(14-25)23(26)27/h3-10,13,16,24H,11-12,14H2,1-2H3,(H,26,27)/t16-/m1/s1
InChIKeyFHDBXLLVSHCICZ-MRXNPFEDSA-N
MW440.52 g/mol
LogP3.87
Rot. Bonds6

About (3R)-1-[4-[(2-methoxy-4-methylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid

(3R)-1-[4-[(2-methoxy-4-methylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid (PubChem CID 118952781) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is (3R)-1-[4-[(2-methoxy-4-methylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4-[(2-methoxy-4-methylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
PubChem CID118952781
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name(3R)-1-[4-[(2-methoxy-4-methylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(C)ccc1S(=O)(=O)Nc1ccc(N2CC[C@@H](C(=O)O)C2)c2ccccc12
InChIInChI=1S/C23H24N2O5S/c1-15-7-10-22(21(13-15)30-2)31(28,29)24-19-8-9-20(18-6-4-3-5-17(18)19)25-12-11-16(14-25)23(26)27/h3-10,13,16,24H,11-12,14H2,1-2H3,(H,26,27)/t16-/m1/s1
InChIKeyFHDBXLLVSHCICZ-MRXNPFEDSA-N
XLogP3.87
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[(2-methoxy-4-methylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[4-[(2-methoxy-4-methylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid (CID 118952781) is (3R)-1-[4-[(2-methoxy-4-methylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4-[(2-methoxy-4-methylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4-[(2-methoxy-4-methylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid is COc1cc(C)ccc1S(=O)(=O)Nc1ccc(N2CC[C@@H](C(=O)O)C2)c2ccccc12.
What is the InChIKey of (3R)-1-[4-[(2-methoxy-4-methylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is FHDBXLLVSHCICZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-15-7-10-22(21(13-15)30-2)31(28,29)24-19-8-9-20(18-6-4-3-5-17(18)19)25-12-11-16(14-25)23(26)27/h3-10,13,16,24H,11-12,14H2,1-2H3,(H,26,27)/t16-/m1/s1.
What are the key properties of (3R)-1-[4-[(2-methoxy-4-methylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid?
(3R)-1-[4-[(2-methoxy-4-methylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 440.52 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[(2-methoxy-4-methylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118952781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).