2-methyl-5-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]benzoic acid

C18H22N2O4S2 — CID 129414253

IUPAC2-methyl-5-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)NC[C@H](c2cccs2)N2CCCC2)cc1C(=O)O
InChIInChI=1S/C18H22N2O4S2/c1-13-6-7-14(11-15(13)18(21)22)26(23,24)19-12-16(17-5-4-10-25-17)20-8-2-3-9-20/h4-7,10-11,16,19H,2-3,8-9,12H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyFRFJGSFUQNPKLM-MRXNPFEDSA-N
MW394.52 g/mol
LogP2.87
Rot. Bonds7

About 2-methyl-5-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]benzoic acid

2-methyl-5-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]benzoic acid (PubChem CID 129414253) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-methyl-5-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]benzoic acid
PubChem CID129414253
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name2-methyl-5-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)NC[C@H](c2cccs2)N2CCCC2)cc1C(=O)O
InChIInChI=1S/C18H22N2O4S2/c1-13-6-7-14(11-15(13)18(21)22)26(23,24)19-12-16(17-5-4-10-25-17)20-8-2-3-9-20/h4-7,10-11,16,19H,2-3,8-9,12H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyFRFJGSFUQNPKLM-MRXNPFEDSA-N
XLogP2.87
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]benzoic acid?
The IUPAC name of 2-methyl-5-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]benzoic acid (CID 129414253) is 2-methyl-5-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-methyl-5-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]benzoic acid is Cc1ccc(S(=O)(=O)NC[C@H](c2cccs2)N2CCCC2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]benzoic acid?
The InChIKey is FRFJGSFUQNPKLM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-13-6-7-14(11-15(13)18(21)22)26(23,24)19-12-16(17-5-4-10-25-17)20-8-2-3-9-20/h4-7,10-11,16,19H,2-3,8-9,12H2,1H3,(H,21,22)/t16-/m1/s1.
What are the key properties of 2-methyl-5-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]benzoic acid?
2-methyl-5-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]benzoic acid has a molecular weight of 394.52 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 129414253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).