(2S)-N-[6-(3-methoxyphenoxy)-3-pyridinyl]-1-methylsulfonylpyrrolidine-2-carboxamide

C18H21N3O5S — CID 131915781

IUPAC(2S)-N-[6-(3-methoxyphenoxy)-3-pyridinyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCOc1cccc(Oc2ccc(NC(=O)[C@@H]3CCCN3S(C)(=O)=O)cn2)c1
InChIInChI=1S/C18H21N3O5S/c1-25-14-5-3-6-15(11-14)26-17-9-8-13(12-19-17)20-18(22)16-7-4-10-21(16)27(2,23)24/h3,5-6,8-9,11-12,16H,4,7,10H2,1-2H3,(H,20,22)/t16-/m0/s1
InChIKeyRHTIKJBZWBPZMG-INIZCTEOSA-N
MW391.45 g/mol
LogP2.24
Rot. Bonds6

About (2S)-N-[6-(3-methoxyphenoxy)-3-pyridinyl]-1-methylsulfonylpyrrolidine-2-carboxamide

(2S)-N-[6-(3-methoxyphenoxy)-3-pyridinyl]-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 131915781) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is (2S)-N-[6-(3-methoxyphenoxy)-3-pyridinyl]-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[6-(3-methoxyphenoxy)-3-pyridinyl]-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID131915781
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name(2S)-N-[6-(3-methoxyphenoxy)-3-pyridinyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCOc1cccc(Oc2ccc(NC(=O)[C@@H]3CCCN3S(C)(=O)=O)cn2)c1
InChIInChI=1S/C18H21N3O5S/c1-25-14-5-3-6-15(11-14)26-17-9-8-13(12-19-17)20-18(22)16-7-4-10-21(16)27(2,23)24/h3,5-6,8-9,11-12,16H,4,7,10H2,1-2H3,(H,20,22)/t16-/m0/s1
InChIKeyRHTIKJBZWBPZMG-INIZCTEOSA-N
XLogP2.24
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(6-methoxy-3-pyridinyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 39898332
1-methylsulfonyl-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide
CID 17412915
(2S)-1-(cyclopropanecarbonyl)-N-[4-(3-methoxyphenoxy)phenyl]pyrrolidine-2-carboxamide
CID 131909515
1-[6-(3-bromophenoxy)pyridine-3-carbonyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55777770
N-(3-methoxyphenyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240451
N-[6-(3-methoxyphenoxy)-3-pyridinyl]-3-propoxypiperidine-1-carboxamide
CID 72846235
N-(3,5-dimethoxyphenyl)-1-pyridin-3-ylsulfonylpyrrolidine-2-carboxamide
CID 71305108
(3S)-3-acetamido-N-[6-(3-methoxyphenoxy)-3-pyridinyl]pyrrolidine-1-carboxamide
CID 97436990
(2R)-1-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 1468399
(2R)-N-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40894588
N-[4-(4-methylphenoxy)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 55429298
1-methylsulfonyl-N-[3-(propanoylamino)phenyl]pyrrolidine-2-carboxamide
CID 46419731

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-(3-methoxyphenoxy)-3-pyridinyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[6-(3-methoxyphenoxy)-3-pyridinyl]-1-methylsulfonylpyrrolidine-2-carboxamide (CID 131915781) is (2S)-N-[6-(3-methoxyphenoxy)-3-pyridinyl]-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[6-(3-methoxyphenoxy)-3-pyridinyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[6-(3-methoxyphenoxy)-3-pyridinyl]-1-methylsulfonylpyrrolidine-2-carboxamide is COc1cccc(Oc2ccc(NC(=O)[C@@H]3CCCN3S(C)(=O)=O)cn2)c1.
What is the InChIKey of (2S)-N-[6-(3-methoxyphenoxy)-3-pyridinyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is RHTIKJBZWBPZMG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-25-14-5-3-6-15(11-14)26-17-9-8-13(12-19-17)20-18(22)16-7-4-10-21(16)27(2,23)24/h3,5-6,8-9,11-12,16H,4,7,10H2,1-2H3,(H,20,22)/t16-/m0/s1.
What are the key properties of (2S)-N-[6-(3-methoxyphenoxy)-3-pyridinyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
(2S)-N-[6-(3-methoxyphenoxy)-3-pyridinyl]-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-(3-methoxyphenoxy)-3-pyridinyl]-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 131915781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).