2-[1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrol-3-yl]acetic acid

C16H20N2O4S — CID 54257544

IUPAC2-[1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrol-3-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)NCCc2c(CC(=O)O)ccn2C)cc1
InChIInChI=1S/C16H20N2O4S/c1-12-3-5-14(6-4-12)23(21,22)17-9-7-15-13(11-16(19)20)8-10-18(15)2/h3-6,8,10,17H,7,9,11H2,1-2H3,(H,19,20)
InChIKeyRBDMEWMWEWGHIG-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.48
Rot. Bonds7

About 2-[1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrol-3-yl]acetic acid

2-[1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrol-3-yl]acetic acid (PubChem CID 54257544) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-[1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrol-3-yl]acetic acid
PubChem CID54257544
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name2-[1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrol-3-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)NCCc2c(CC(=O)O)ccn2C)cc1
InChIInChI=1S/C16H20N2O4S/c1-12-3-5-14(6-4-12)23(21,22)17-9-7-15-13(11-16(19)20)8-10-18(15)2/h3-6,8,10,17H,7,9,11H2,1-2H3,(H,19,20)
InChIKeyRBDMEWMWEWGHIG-UHFFFAOYSA-N
XLogP1.48
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrol-3-yl]acetic acid?
The IUPAC name of 2-[1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrol-3-yl]acetic acid (CID 54257544) is 2-[1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrol-3-yl]acetic acid?
The canonical SMILES for 2-[1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrol-3-yl]acetic acid is Cc1ccc(S(=O)(=O)NCCc2c(CC(=O)O)ccn2C)cc1.
What is the InChIKey of 2-[1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrol-3-yl]acetic acid?
The InChIKey is RBDMEWMWEWGHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-12-3-5-14(6-4-12)23(21,22)17-9-7-15-13(11-16(19)20)8-10-18(15)2/h3-6,8,10,17H,7,9,11H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrol-3-yl]acetic acid?
2-[1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrol-3-yl]acetic acid has a molecular weight of 336.41 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrol-3-yl]acetic acid is sourced from PubChem (CID 54257544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).