(2S)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C26H29N3O5S — CID 55939570

IUPAC(2S)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1cc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccncc1
InChIInChI=1S/C26H29N3O5S/c1-19-5-8-22(9-6-19)35(31,32)29-15-3-4-23(29)26(30)28-17-21-7-10-24(25(16-21)33-2)34-18-20-11-13-27-14-12-20/h5-14,16,23H,3-4,15,17-18H2,1-2H3,(H,28,30)/t23-/m0/s1
InChIKeyQDYJMETXHCZMGF-QHCPKHFHSA-N
MW495.60 g/mol
LogP3.45
Rot. Bonds9

About (2S)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 55939570) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is (2S)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID55939570
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name(2S)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1cc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccncc1
InChIInChI=1S/C26H29N3O5S/c1-19-5-8-22(9-6-19)35(31,32)29-15-3-4-23(29)26(30)28-17-21-7-10-24(25(16-21)33-2)34-18-20-11-13-27-14-12-20/h5-14,16,23H,3-4,15,17-18H2,1-2H3,(H,28,30)/t23-/m0/s1
InChIKeyQDYJMETXHCZMGF-QHCPKHFHSA-N
XLogP3.45
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 40696797
1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 24617269
1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 2973401
(2S)-1-(4-methylphenyl)sulfonyl-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
CID 55940980
(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 129441487
1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 4669339
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 1468641
(2S)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2311229
(2S)-1-(benzenesulfonyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 30838799
(2S)-1-(4-methylphenyl)sulfonyl-N-[2-(pyridin-2-ylamino)ethyl]pyrrolidine-2-carboxamide
CID 60589639
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 108789725
N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-4-(methoxysulfamoyl)benzamide
CID 55843428

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 55939570) is (2S)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is COc1cc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccncc1.
What is the InChIKey of (2S)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is QDYJMETXHCZMGF-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-19-5-8-22(9-6-19)35(31,32)29-15-3-4-23(29)26(30)28-17-21-7-10-24(25(16-21)33-2)34-18-20-11-13-27-14-12-20/h5-14,16,23H,3-4,15,17-18H2,1-2H3,(H,28,30)/t23-/m0/s1.
What are the key properties of (2S)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 495.60 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 55939570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).