2-[2-[[[1-(benzenesulfonyl)pyrrol-3-yl]-methylamino]methyl]-4-chlorophenoxy]acetic acid

C20H19ClN2O5S — CID 174644324

IUPAC2-[2-[[[1-(benzenesulfonyl)pyrrol-3-yl]-methylamino]methyl]-4-chlorophenoxy]acetic acid
SMILESCN(Cc1cc(Cl)ccc1OCC(=O)O)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H19ClN2O5S/c1-22(12-15-11-16(21)7-8-19(15)28-14-20(24)25)17-9-10-23(13-17)29(26,27)18-5-3-2-4-6-18/h2-11,13H,12,14H2,1H3,(H,24,25)
InChIKeyATZVCRBAYSEZDX-UHFFFAOYSA-N
MW434.90 g/mol
LogP3.48
Rot. Bonds8

About 2-[2-[[[1-(benzenesulfonyl)pyrrol-3-yl]-methylamino]methyl]-4-chlorophenoxy]acetic acid

2-[2-[[[1-(benzenesulfonyl)pyrrol-3-yl]-methylamino]methyl]-4-chlorophenoxy]acetic acid (PubChem CID 174644324) has the molecular formula C20H19ClN2O5S and a molecular weight of 434.90 g/mol. Its IUPAC name is 2-[2-[[[1-(benzenesulfonyl)pyrrol-3-yl]-methylamino]methyl]-4-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[[1-(benzenesulfonyl)pyrrol-3-yl]-methylamino]methyl]-4-chlorophenoxy]acetic acid
PubChem CID174644324
Molecular FormulaC20H19ClN2O5S
Molecular Weight434.90 g/mol
Exact Mass434.07
IUPAC Name2-[2-[[[1-(benzenesulfonyl)pyrrol-3-yl]-methylamino]methyl]-4-chlorophenoxy]acetic acid
SMILESCN(Cc1cc(Cl)ccc1OCC(=O)O)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H19ClN2O5S/c1-22(12-15-11-16(21)7-8-19(15)28-14-20(24)25)17-9-10-23(13-17)29(26,27)18-5-3-2-4-6-18/h2-11,13H,12,14H2,1H3,(H,24,25)
InChIKeyATZVCRBAYSEZDX-UHFFFAOYSA-N
XLogP3.48
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[1-(benzenesulfonyl)pyrrol-3-yl]-methylamino]methyl]-4-chlorophenoxy]acetic acid?
The IUPAC name of 2-[2-[[[1-(benzenesulfonyl)pyrrol-3-yl]-methylamino]methyl]-4-chlorophenoxy]acetic acid (CID 174644324) is 2-[2-[[[1-(benzenesulfonyl)pyrrol-3-yl]-methylamino]methyl]-4-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[[1-(benzenesulfonyl)pyrrol-3-yl]-methylamino]methyl]-4-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[[[1-(benzenesulfonyl)pyrrol-3-yl]-methylamino]methyl]-4-chlorophenoxy]acetic acid is CN(Cc1cc(Cl)ccc1OCC(=O)O)c1ccn(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[2-[[[1-(benzenesulfonyl)pyrrol-3-yl]-methylamino]methyl]-4-chlorophenoxy]acetic acid?
The InChIKey is ATZVCRBAYSEZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5S/c1-22(12-15-11-16(21)7-8-19(15)28-14-20(24)25)17-9-10-23(13-17)29(26,27)18-5-3-2-4-6-18/h2-11,13H,12,14H2,1H3,(H,24,25).
What are the key properties of 2-[2-[[[1-(benzenesulfonyl)pyrrol-3-yl]-methylamino]methyl]-4-chlorophenoxy]acetic acid?
2-[2-[[[1-(benzenesulfonyl)pyrrol-3-yl]-methylamino]methyl]-4-chlorophenoxy]acetic acid has a molecular weight of 434.90 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[1-(benzenesulfonyl)pyrrol-3-yl]-methylamino]methyl]-4-chlorophenoxy]acetic acid is sourced from PubChem (CID 174644324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).