2-[4-[(4-chlorophenyl)methoxy]-3-[[(4Z,7S)-7-[(4-methylphenyl)sulfonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]methyl]phenyl]acetic acid

C30H31ClN2O6S — CID 71154001

IUPAC2-[4-[(4-chlorophenyl)methoxy]-3-[[(4Z,7S)-7-[(4-methylphenyl)sulfonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]methyl]phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N[C@H]2C/C=C\CCN(Cc3cc(CC(=O)O)ccc3OCc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C30H31ClN2O6S/c1-21-6-13-26(14-7-21)40(37,38)32-27-5-3-2-4-16-33(30(27)36)19-24-17-23(18-29(34)35)10-15-28(24)39-20-22-8-11-25(31)12-9-22/h2-3,6-15,17,27,32H,4-5,16,18-20H2,1H3,(H,34,35)/b3-2-/t27-/m0/s1
InChIKeyOXZZHQCORVAJQJ-LNLNMDANSA-N
MW583.11 g/mol
LogP4.88
Rot. Bonds10

About 2-[4-[(4-chlorophenyl)methoxy]-3-[[(4Z,7S)-7-[(4-methylphenyl)sulfonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]methyl]phenyl]acetic acid

2-[4-[(4-chlorophenyl)methoxy]-3-[[(4Z,7S)-7-[(4-methylphenyl)sulfonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]methyl]phenyl]acetic acid (PubChem CID 71154001) has the molecular formula C30H31ClN2O6S and a molecular weight of 583.11 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methoxy]-3-[[(4Z,7S)-7-[(4-methylphenyl)sulfonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methoxy]-3-[[(4Z,7S)-7-[(4-methylphenyl)sulfonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]methyl]phenyl]acetic acid
PubChem CID71154001
Molecular FormulaC30H31ClN2O6S
Molecular Weight583.11 g/mol
Exact Mass582.16
IUPAC Name2-[4-[(4-chlorophenyl)methoxy]-3-[[(4Z,7S)-7-[(4-methylphenyl)sulfonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]methyl]phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N[C@H]2C/C=C\CCN(Cc3cc(CC(=O)O)ccc3OCc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C30H31ClN2O6S/c1-21-6-13-26(14-7-21)40(37,38)32-27-5-3-2-4-16-33(30(27)36)19-24-17-23(18-29(34)35)10-15-28(24)39-20-22-8-11-25(31)12-9-22/h2-3,6-15,17,27,32H,4-5,16,18-20H2,1H3,(H,34,35)/b3-2-/t27-/m0/s1
InChIKeyOXZZHQCORVAJQJ-LNLNMDANSA-N
XLogP4.88
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.11
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]-3-[[(4Z,7S)-7-[(4-methylphenyl)sulfonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]-3-[[(4Z,7S)-7-[(4-methylphenyl)sulfonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]methyl]phenyl]acetic acid (CID 71154001) is 2-[4-[(4-chlorophenyl)methoxy]-3-[[(4Z,7S)-7-[(4-methylphenyl)sulfonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methoxy]-3-[[(4Z,7S)-7-[(4-methylphenyl)sulfonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methoxy]-3-[[(4Z,7S)-7-[(4-methylphenyl)sulfonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]methyl]phenyl]acetic acid is Cc1ccc(S(=O)(=O)N[C@H]2C/C=C\CCN(Cc3cc(CC(=O)O)ccc3OCc3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methoxy]-3-[[(4Z,7S)-7-[(4-methylphenyl)sulfonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]methyl]phenyl]acetic acid?
The InChIKey is OXZZHQCORVAJQJ-LNLNMDANSA-N. The full InChI is InChI=1S/C30H31ClN2O6S/c1-21-6-13-26(14-7-21)40(37,38)32-27-5-3-2-4-16-33(30(27)36)19-24-17-23(18-29(34)35)10-15-28(24)39-20-22-8-11-25(31)12-9-22/h2-3,6-15,17,27,32H,4-5,16,18-20H2,1H3,(H,34,35)/b3-2-/t27-/m0/s1.
What are the key properties of 2-[4-[(4-chlorophenyl)methoxy]-3-[[(4Z,7S)-7-[(4-methylphenyl)sulfonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]methyl]phenyl]acetic acid?
2-[4-[(4-chlorophenyl)methoxy]-3-[[(4Z,7S)-7-[(4-methylphenyl)sulfonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]methyl]phenyl]acetic acid has a molecular weight of 583.11 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methoxy]-3-[[(4Z,7S)-7-[(4-methylphenyl)sulfonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 71154001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).