4-[2-methoxyethyl(pyrrolidin-1-ylsulfonyl)amino]benzoic acid

C14H20N2O5S — CID 154800853

IUPAC4-[2-methoxyethyl(pyrrolidin-1-ylsulfonyl)amino]benzoic acid
SMILESCOCCN(c1ccc(C(=O)O)cc1)S(=O)(=O)N1CCCC1
InChIInChI=1S/C14H20N2O5S/c1-21-11-10-16(22(19,20)15-8-2-3-9-15)13-6-4-12(5-7-13)14(17)18/h4-7H,2-3,8-11H2,1H3,(H,17,18)
InChIKeyJYALLQPKBBMJOE-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.18
Rot. Bonds7

About 4-[2-methoxyethyl(pyrrolidin-1-ylsulfonyl)amino]benzoic acid

4-[2-methoxyethyl(pyrrolidin-1-ylsulfonyl)amino]benzoic acid (PubChem CID 154800853) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-[2-methoxyethyl(pyrrolidin-1-ylsulfonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[2-methoxyethyl(pyrrolidin-1-ylsulfonyl)amino]benzoic acid
PubChem CID154800853
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name4-[2-methoxyethyl(pyrrolidin-1-ylsulfonyl)amino]benzoic acid
SMILESCOCCN(c1ccc(C(=O)O)cc1)S(=O)(=O)N1CCCC1
InChIInChI=1S/C14H20N2O5S/c1-21-11-10-16(22(19,20)15-8-2-3-9-15)13-6-4-12(5-7-13)14(17)18/h4-7H,2-3,8-11H2,1H3,(H,17,18)
InChIKeyJYALLQPKBBMJOE-UHFFFAOYSA-N
XLogP1.18
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 111462838
3-(N-pyrrolidin-1-ylsulfonylanilino)propanoic acid
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N-(2-hydroxyethyl)-N-(2-methoxyethyl)azepane-1-sulfonamide
CID 115754309
methyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate
CID 159868704
2-[2-methoxyethyl(pyrrolidin-1-ylsulfonyl)amino]acetic acid
CID 54969399
4-[2-hydroxyethyl-[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 61428084
4-[(3,4-dimethoxyphenyl)-(2-methoxyethyl)carbamoyl]benzoic acid
CID 119186551
3-(azepan-1-ylsulfonyl)-N-benzyl-4-chloro-N-(2-methoxyethyl)benzamide
CID 26292081
4-[cyclopropylsulfonyl(2-hydroxyethyl)amino]benzoic acid
CID 64554499
4-[2-[2-methoxyethyl(methyl)amino]ethylcarbamoyl]benzoic acid
CID 62850824
N-(2-cyanoethyl)-N-(2-methoxyethyl)pyrrolidine-1-sulfonamide
CID 55173259
methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate
CID 799852

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxyethyl(pyrrolidin-1-ylsulfonyl)amino]benzoic acid?
The IUPAC name of 4-[2-methoxyethyl(pyrrolidin-1-ylsulfonyl)amino]benzoic acid (CID 154800853) is 4-[2-methoxyethyl(pyrrolidin-1-ylsulfonyl)amino]benzoic acid.
What is the SMILES notation for 4-[2-methoxyethyl(pyrrolidin-1-ylsulfonyl)amino]benzoic acid?
The canonical SMILES for 4-[2-methoxyethyl(pyrrolidin-1-ylsulfonyl)amino]benzoic acid is COCCN(c1ccc(C(=O)O)cc1)S(=O)(=O)N1CCCC1.
What is the InChIKey of 4-[2-methoxyethyl(pyrrolidin-1-ylsulfonyl)amino]benzoic acid?
The InChIKey is JYALLQPKBBMJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-21-11-10-16(22(19,20)15-8-2-3-9-15)13-6-4-12(5-7-13)14(17)18/h4-7H,2-3,8-11H2,1H3,(H,17,18).
What are the key properties of 4-[2-methoxyethyl(pyrrolidin-1-ylsulfonyl)amino]benzoic acid?
4-[2-methoxyethyl(pyrrolidin-1-ylsulfonyl)amino]benzoic acid has a molecular weight of 328.39 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxyethyl(pyrrolidin-1-ylsulfonyl)amino]benzoic acid is sourced from PubChem (CID 154800853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).