2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]ethanesulfonic acid

C21H21ClN2O6S2 — CID 11340921

IUPAC2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]ethanesulfonic acid
SMILESCC(OC(=O)Nc1conc1-c1ccc(CSCCS(=O)(=O)O)cc1)c1ccccc1Cl
InChIInChI=1S/C21H21ClN2O6S2/c1-14(17-4-2-3-5-18(17)22)30-21(25)23-19-12-29-24-20(19)16-8-6-15(7-9-16)13-31-10-11-32(26,27)28/h2-9,12,14H,10-11,13H2,1H3,(H,23,25)(H,26,27,28)
InChIKeyBBAUSNASLABTDO-UHFFFAOYSA-N
MW496.99 g/mol
LogP5.43
Rot. Bonds9

About 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]ethanesulfonic acid

2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]ethanesulfonic acid (PubChem CID 11340921) has the molecular formula C21H21ClN2O6S2 and a molecular weight of 496.99 g/mol. Its IUPAC name is 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]ethanesulfonic acid
PubChem CID11340921
Molecular FormulaC21H21ClN2O6S2
Molecular Weight496.99 g/mol
Exact Mass496.05
IUPAC Name2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]ethanesulfonic acid
SMILESCC(OC(=O)Nc1conc1-c1ccc(CSCCS(=O)(=O)O)cc1)c1ccccc1Cl
InChIInChI=1S/C21H21ClN2O6S2/c1-14(17-4-2-3-5-18(17)22)30-21(25)23-19-12-29-24-20(19)16-8-6-15(7-9-16)13-31-10-11-32(26,27)28/h2-9,12,14H,10-11,13H2,1H3,(H,23,25)(H,26,27,28)
InChIKeyBBAUSNASLABTDO-UHFFFAOYSA-N
XLogP5.43
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.99
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]ethanesulfonic acid?
The IUPAC name of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]ethanesulfonic acid (CID 11340921) is 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]ethanesulfonic acid is CC(OC(=O)Nc1conc1-c1ccc(CSCCS(=O)(=O)O)cc1)c1ccccc1Cl.
What is the InChIKey of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]ethanesulfonic acid?
The InChIKey is BBAUSNASLABTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O6S2/c1-14(17-4-2-3-5-18(17)22)30-21(25)23-19-12-29-24-20(19)16-8-6-15(7-9-16)13-31-10-11-32(26,27)28/h2-9,12,14H,10-11,13H2,1H3,(H,23,25)(H,26,27,28).
What are the key properties of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]ethanesulfonic acid?
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]ethanesulfonic acid has a molecular weight of 496.99 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]ethanesulfonic acid is sourced from PubChem (CID 11340921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).