(2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C22H28N2O4S — CID 31641558

IUPAC(2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(OCCN(C)C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17-6-10-19(11-7-17)28-16-15-23(3)22(25)21-5-4-14-24(21)29(26,27)20-12-8-18(2)9-13-20/h6-13,21H,4-5,14-16H2,1-3H3/t21-/m0/s1
InChIKeySVHGSIPTAGNENV-NRFANRHFSA-N
MW416.54 g/mol
LogP2.99
Rot. Bonds7

About (2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 31641558) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is (2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID31641558
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name(2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(OCCN(C)C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17-6-10-19(11-7-17)28-16-15-23(3)22(25)21-5-4-14-24(21)29(26,27)20-12-8-18(2)9-13-20/h6-13,21H,4-5,14-16H2,1-3H3/t21-/m0/s1
InChIKeySVHGSIPTAGNENV-NRFANRHFSA-N
XLogP2.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 15318368
[1-(4-ethoxyphenyl)sulfonylpyrrolidin-2-yl]-(4-methylphenyl)methanone
CID 110395047
(2R)-N'-[2-(4-methylphenoxy)acetyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carbohydrazide
CID 51571149
(2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 70054498
3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
CID 119232881
(2S)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 32760834
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
(2S)-1-(4-methylphenyl)sulfonyl-N-[(Z)-(4-propoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 40877175
(4-methoxyphenyl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 110394931
N-cyclopropyl-1-[4-(2-methoxyethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46596105

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 31641558) is (2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is Cc1ccc(OCCN(C)C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is SVHGSIPTAGNENV-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-17-6-10-19(11-7-17)28-16-15-23(3)22(25)21-5-4-14-24(21)29(26,27)20-12-8-18(2)9-13-20/h6-13,21H,4-5,14-16H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 416.54 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 31641558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).