(2S)-N-[(2-methoxyphenyl)methyl]-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide

C26H33N3O5S — CID 662554

IUPAC(2S)-N-[(2-methoxyphenyl)methyl]-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C26H33N3O5S/c1-19-9-11-22(12-10-19)35(32,33)28-16-13-20(14-17-28)26(31)29-15-5-7-23(29)25(30)27-18-21-6-3-4-8-24(21)34-2/h3-4,6,8-12,20,23H,5,7,13-18H2,1-2H3,(H,27,30)/t23-/m0/s1
InChIKeyMQKAAZOVRYWLNV-QHCPKHFHSA-N
MW499.63 g/mol
LogP2.71
Rot. Bonds7

About (2S)-N-[(2-methoxyphenyl)methyl]-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(2-methoxyphenyl)methyl]-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 662554) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is (2S)-N-[(2-methoxyphenyl)methyl]-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2-methoxyphenyl)methyl]-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
PubChem CID662554
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC Name(2S)-N-[(2-methoxyphenyl)methyl]-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C26H33N3O5S/c1-19-9-11-22(12-10-19)35(32,33)28-16-13-20(14-17-28)26(31)29-15-5-7-23(29)25(30)27-18-21-6-3-4-8-24(21)34-2/h3-4,6,8-12,20,23H,5,7,13-18H2,1-2H3,(H,27,30)/t23-/m0/s1
InChIKeyMQKAAZOVRYWLNV-QHCPKHFHSA-N
XLogP2.71
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-methoxyphenyl)methyl]-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2-methoxyphenyl)methyl]-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide (CID 662554) is (2S)-N-[(2-methoxyphenyl)methyl]-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2-methoxyphenyl)methyl]-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2-methoxyphenyl)methyl]-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide is COc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of (2S)-N-[(2-methoxyphenyl)methyl]-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is MQKAAZOVRYWLNV-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-19-9-11-22(12-10-19)35(32,33)28-16-13-20(14-17-28)26(31)29-15-5-7-23(29)25(30)27-18-21-6-3-4-8-24(21)34-2/h3-4,6,8-12,20,23H,5,7,13-18H2,1-2H3,(H,27,30)/t23-/m0/s1.
What are the key properties of (2S)-N-[(2-methoxyphenyl)methyl]-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2-methoxyphenyl)methyl]-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 499.63 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-methoxyphenyl)methyl]-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 662554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).