2-ethyl-5-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylsulfamoyl]benzoic acid

C17H26N2O5S — CID 167992227

IUPAC2-ethyl-5-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylsulfamoyl]benzoic acid
SMILESCCc1ccc(S(=O)(=O)N(C)C[C@@H]2C[C@H](OC)CN2C)cc1C(=O)O
InChIInChI=1S/C17H26N2O5S/c1-5-12-6-7-15(9-16(12)17(20)21)25(22,23)19(3)10-13-8-14(24-4)11-18(13)2/h6-7,9,13-14H,5,8,10-11H2,1-4H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyCEZCRLSXELIVOB-KBPBESRZSA-N
MW370.47 g/mol
LogP1.29
Rot. Bonds7

About 2-ethyl-5-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylsulfamoyl]benzoic acid

2-ethyl-5-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylsulfamoyl]benzoic acid (PubChem CID 167992227) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-ethyl-5-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-ethyl-5-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylsulfamoyl]benzoic acid
PubChem CID167992227
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Name2-ethyl-5-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylsulfamoyl]benzoic acid
SMILESCCc1ccc(S(=O)(=O)N(C)C[C@@H]2C[C@H](OC)CN2C)cc1C(=O)O
InChIInChI=1S/C17H26N2O5S/c1-5-12-6-7-15(9-16(12)17(20)21)25(22,23)19(3)10-13-8-14(24-4)11-18(13)2/h6-7,9,13-14H,5,8,10-11H2,1-4H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyCEZCRLSXELIVOB-KBPBESRZSA-N
XLogP1.29
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylsulfamoyl]benzoic acid?
The IUPAC name of 2-ethyl-5-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylsulfamoyl]benzoic acid (CID 167992227) is 2-ethyl-5-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-ethyl-5-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylsulfamoyl]benzoic acid?
The canonical SMILES for 2-ethyl-5-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylsulfamoyl]benzoic acid is CCc1ccc(S(=O)(=O)N(C)C[C@@H]2C[C@H](OC)CN2C)cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylsulfamoyl]benzoic acid?
The InChIKey is CEZCRLSXELIVOB-KBPBESRZSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-5-12-6-7-15(9-16(12)17(20)21)25(22,23)19(3)10-13-8-14(24-4)11-18(13)2/h6-7,9,13-14H,5,8,10-11H2,1-4H3,(H,20,21)/t13-,14-/m0/s1.
What are the key properties of 2-ethyl-5-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylsulfamoyl]benzoic acid?
2-ethyl-5-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylsulfamoyl]benzoic acid has a molecular weight of 370.47 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl-methylsulfamoyl]benzoic acid is sourced from PubChem (CID 167992227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).