3-ethyl-2-methoxy-6-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]benzoic acid

C23H31N3O5S — CID 23647783

IUPAC3-ethyl-2-methoxy-6-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]benzoic acid
SMILESCCc1ccc(NS(=O)(=O)c2ccccc2NCCC2CCCN2C)c(C(=O)O)c1OC
InChIInChI=1S/C23H31N3O5S/c1-4-16-11-12-19(21(23(27)28)22(16)31-3)25-32(29,30)20-10-6-5-9-18(20)24-14-13-17-8-7-15-26(17)2/h5-6,9-12,17,24-25H,4,7-8,13-15H2,1-3H3,(H,27,28)
InChIKeyHWYFGXPGWZCSJI-UHFFFAOYSA-N
MW461.58 g/mol
LogP3.65
Rot. Bonds10

About 3-ethyl-2-methoxy-6-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]benzoic acid

3-ethyl-2-methoxy-6-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]benzoic acid (PubChem CID 23647783) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is 3-ethyl-2-methoxy-6-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-ethyl-2-methoxy-6-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]benzoic acid
PubChem CID23647783
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name3-ethyl-2-methoxy-6-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]benzoic acid
SMILESCCc1ccc(NS(=O)(=O)c2ccccc2NCCC2CCCN2C)c(C(=O)O)c1OC
InChIInChI=1S/C23H31N3O5S/c1-4-16-11-12-19(21(23(27)28)22(16)31-3)25-32(29,30)20-10-6-5-9-18(20)24-14-13-17-8-7-15-26(17)2/h5-6,9-12,17,24-25H,4,7-8,13-15H2,1-3H3,(H,27,28)
InChIKeyHWYFGXPGWZCSJI-UHFFFAOYSA-N
XLogP3.65
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methoxy-6-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 3-ethyl-2-methoxy-6-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]benzoic acid (CID 23647783) is 3-ethyl-2-methoxy-6-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-ethyl-2-methoxy-6-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-ethyl-2-methoxy-6-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]benzoic acid is CCc1ccc(NS(=O)(=O)c2ccccc2NCCC2CCCN2C)c(C(=O)O)c1OC.
What is the InChIKey of 3-ethyl-2-methoxy-6-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]benzoic acid?
The InChIKey is HWYFGXPGWZCSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-4-16-11-12-19(21(23(27)28)22(16)31-3)25-32(29,30)20-10-6-5-9-18(20)24-14-13-17-8-7-15-26(17)2/h5-6,9-12,17,24-25H,4,7-8,13-15H2,1-3H3,(H,27,28).
What are the key properties of 3-ethyl-2-methoxy-6-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]benzoic acid?
3-ethyl-2-methoxy-6-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]benzoic acid has a molecular weight of 461.58 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methoxy-6-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 23647783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).