[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylphenyl] 2-[4-[butyl(methyl)amino]phenyl]butanoate

C27H38N2O5S — CID 67599241

IUPAC[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylphenyl] 2-[4-[butyl(methyl)amino]phenyl]butanoate
SMILESCCCCN(C)c1ccc(C(CC)C(=O)Oc2ccc(S(=O)(=O)N3CCC[C@H]3CO)cc2C)cc1
InChIInChI=1S/C27H38N2O5S/c1-5-7-16-28(4)22-12-10-21(11-13-22)25(6-2)27(31)34-26-15-14-24(18-20(26)3)35(32,33)29-17-8-9-23(29)19-30/h10-15,18,23,25,30H,5-9,16-17,19H2,1-4H3/t23-,25?/m0/s1
InChIKeyYHSKMUKKPRZRFN-LFQPHHBNSA-N
MW502.68 g/mol
LogP4.48
Rot. Bonds11

About [4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylphenyl] 2-[4-[butyl(methyl)amino]phenyl]butanoate

[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylphenyl] 2-[4-[butyl(methyl)amino]phenyl]butanoate (PubChem CID 67599241) has the molecular formula C27H38N2O5S and a molecular weight of 502.68 g/mol. Its IUPAC name is [4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylphenyl] 2-[4-[butyl(methyl)amino]phenyl]butanoate.

Molecular Properties

Compound Name[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylphenyl] 2-[4-[butyl(methyl)amino]phenyl]butanoate
PubChem CID67599241
Molecular FormulaC27H38N2O5S
Molecular Weight502.68 g/mol
Exact Mass502.25
IUPAC Name[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylphenyl] 2-[4-[butyl(methyl)amino]phenyl]butanoate
SMILESCCCCN(C)c1ccc(C(CC)C(=O)Oc2ccc(S(=O)(=O)N3CCC[C@H]3CO)cc2C)cc1
InChIInChI=1S/C27H38N2O5S/c1-5-7-16-28(4)22-12-10-21(11-13-22)25(6-2)27(31)34-26-15-14-24(18-20(26)3)35(32,33)29-17-8-9-23(29)19-30/h10-15,18,23,25,30H,5-9,16-17,19H2,1-4H3/t23-,25?/m0/s1
InChIKeyYHSKMUKKPRZRFN-LFQPHHBNSA-N
XLogP4.48
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.68
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 79027858
[1-(4-methoxy-3-methylphenyl)sulfonylazepan-2-yl]methanol
CID 116636629
(2-methyl-4-piperazin-1-ylsulfonylphenyl) (2R)-2-(4-pyrrolidin-1-ylphenyl)butanoate
CID 67604999
[1-(4-bromo-3-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409204
5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 107215310
[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409059
1-(3,4-dimethylphenyl)sulfonyl-2-ethylpyrrolidine
CID 110429015
[4-[(3,5-dimethoxyphenyl)sulfamoyl]-2-methylphenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate
CID 154526179
[(2S)-1-(4-propoxyphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 79028252
2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]acetic acid
CID 61371093
5-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline
CID 54883049
4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzenesulfonamide
CID 61409237

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylphenyl] 2-[4-[butyl(methyl)amino]phenyl]butanoate?
The IUPAC name of [4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylphenyl] 2-[4-[butyl(methyl)amino]phenyl]butanoate (CID 67599241) is [4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylphenyl] 2-[4-[butyl(methyl)amino]phenyl]butanoate.
What is the SMILES notation for [4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylphenyl] 2-[4-[butyl(methyl)amino]phenyl]butanoate?
The canonical SMILES for [4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylphenyl] 2-[4-[butyl(methyl)amino]phenyl]butanoate is CCCCN(C)c1ccc(C(CC)C(=O)Oc2ccc(S(=O)(=O)N3CCC[C@H]3CO)cc2C)cc1.
What is the InChIKey of [4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylphenyl] 2-[4-[butyl(methyl)amino]phenyl]butanoate?
The InChIKey is YHSKMUKKPRZRFN-LFQPHHBNSA-N. The full InChI is InChI=1S/C27H38N2O5S/c1-5-7-16-28(4)22-12-10-21(11-13-22)25(6-2)27(31)34-26-15-14-24(18-20(26)3)35(32,33)29-17-8-9-23(29)19-30/h10-15,18,23,25,30H,5-9,16-17,19H2,1-4H3/t23-,25?/m0/s1.
What are the key properties of [4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylphenyl] 2-[4-[butyl(methyl)amino]phenyl]butanoate?
[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylphenyl] 2-[4-[butyl(methyl)amino]phenyl]butanoate has a molecular weight of 502.68 g/mol, XLogP of 4.48, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylphenyl] 2-[4-[butyl(methyl)amino]phenyl]butanoate is sourced from PubChem (CID 67599241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).