(2S)-N-[(2-methoxyphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide

C22H28N2O4S — CID 30389661

IUPAC(2S)-N-[(2-methoxyphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C22H28N2O4S/c1-15-12-16(2)21(17(3)13-15)29(26,27)24-11-7-9-19(24)22(25)23-14-18-8-5-6-10-20(18)28-4/h5-6,8,10,12-13,19H,7,9,11,14H2,1-4H3,(H,23,25)/t19-/m0/s1
InChIKeyCVQDBDFZGXPXBF-IBGZPJMESA-N
MW416.54 g/mol
LogP3.09
Rot. Bonds6

About (2S)-N-[(2-methoxyphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-[(2-methoxyphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 30389661) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is (2S)-N-[(2-methoxyphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2-methoxyphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID30389661
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name(2S)-N-[(2-methoxyphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C22H28N2O4S/c1-15-12-16(2)21(17(3)13-15)29(26,27)24-11-7-9-19(24)22(25)23-14-18-8-5-6-10-20(18)28-4/h5-6,8,10,12-13,19H,7,9,11,14H2,1-4H3,(H,23,25)/t19-/m0/s1
InChIKeyCVQDBDFZGXPXBF-IBGZPJMESA-N
XLogP3.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methylphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 46517881
(2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 30128088
(2S)-N-[(2-methoxyphenyl)methyl]-1-(1,3,3-trimethyl-2-oxoindol-5-yl)sulfonylpyrrolidine-2-carboxamide
CID 92687661
(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 98747340
(2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93060358
2-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid
CID 119171222
N-(2,5-dimethoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 46516965
1-(benzenesulfonyl)-N-[(2,4,6-trimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 78851954
N-[3-(4-methoxyphenyl)propyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55920395
N-(3-aminobutyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 119496180
1-(2-fluorophenyl)sulfonyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 24642299
N-(3-aminobutyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119496179

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-methoxyphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2-methoxyphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 30389661) is (2S)-N-[(2-methoxyphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2-methoxyphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2-methoxyphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide is COc1ccccc1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of (2S)-N-[(2-methoxyphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is CVQDBDFZGXPXBF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-15-12-16(2)21(17(3)13-15)29(26,27)24-11-7-9-19(24)22(25)23-14-18-8-5-6-10-20(18)28-4/h5-6,8,10,12-13,19H,7,9,11,14H2,1-4H3,(H,23,25)/t19-/m0/s1.
What are the key properties of (2S)-N-[(2-methoxyphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[(2-methoxyphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 416.54 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-methoxyphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 30389661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).