(3S)-1-(2-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide

C22H25N3O5S — CID 2118403

IUPAC(3S)-1-(2-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1=O
InChIInChI=1S/C22H25N3O5S/c1-30-20-7-3-2-6-19(20)25-15-16(14-21(25)26)22(27)23-17-8-10-18(11-9-17)31(28,29)24-12-4-5-13-24/h2-3,6-11,16H,4-5,12-15H2,1H3,(H,23,27)/t16-/m0/s1
InChIKeyMNYJGDSGROLWHN-INIZCTEOSA-N
MW443.53 g/mol
LogP2.47
Rot. Bonds6

About (3S)-1-(2-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide

(3S)-1-(2-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide (PubChem CID 2118403) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is (3S)-1-(2-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
PubChem CID2118403
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name(3S)-1-(2-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1=O
InChIInChI=1S/C22H25N3O5S/c1-30-20-7-3-2-6-19(20)25-15-16(14-21(25)26)22(27)23-17-8-10-18(11-9-17)31(28,29)24-12-4-5-13-24/h2-3,6-11,16H,4-5,12-15H2,1H3,(H,23,27)/t16-/m0/s1
InChIKeyMNYJGDSGROLWHN-INIZCTEOSA-N
XLogP2.47
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-ethylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 17120527
1-(2,4-dimethylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 17152230
N-(4-iodophenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2964415
(3S)-N-(4-iodophenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1260458
(3R)-1-(2-methoxy-5-methylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41025725
1-(3-methoxyphenyl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 43053304
(3R)-1-(2-ethoxyphenyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 25345375
(3R)-1-(4-methoxyphenyl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 40963809
N-(3,4-dimethoxyphenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51159017
1-(2-methoxyphenyl)-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-oxopyrrolidine-3-carboxamide
CID 24625418
N-(3-chloro-4-piperidin-1-ylphenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17308597
N-(4-cyanophenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51157698

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide (CID 2118403) is (3S)-1-(2-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide is COc1ccccc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1=O.
What is the InChIKey of (3S)-1-(2-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is MNYJGDSGROLWHN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-30-20-7-3-2-6-19(20)25-15-16(14-21(25)26)22(27)23-17-8-10-18(11-9-17)31(28,29)24-12-4-5-13-24/h2-3,6-11,16H,4-5,12-15H2,1H3,(H,23,27)/t16-/m0/s1.
What are the key properties of (3S)-1-(2-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
(3S)-1-(2-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 2118403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).