1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-[(1S)-1-phenylethyl]urea

C37H33N3O4S — CID 15907748

IUPAC1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-[(1S)-1-phenylethyl]urea
SMILESC[C@H](NC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C37H33N3O4S/c1-26(28-11-3-2-4-12-28)38-37(42)39-45(43,44)35-18-10-8-15-32(35)30-21-19-27(20-22-30)25-40-34-17-9-6-14-31(34)24-23-29-13-5-7-16-33(29)36(40)41/h2-22,26H,23-25H2,1H3,(H2,38,39,42)/t26-/m0/s1
InChIKeyPSUDCTAAYXAZSG-SANMLTNESA-N
MW615.76 g/mol
LogP7.05
Rot. Bonds7

About 1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-[(1S)-1-phenylethyl]urea

1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-[(1S)-1-phenylethyl]urea (PubChem CID 15907748) has the molecular formula C37H33N3O4S and a molecular weight of 615.76 g/mol. Its IUPAC name is 1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-[(1S)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-[(1S)-1-phenylethyl]urea
PubChem CID15907748
Molecular FormulaC37H33N3O4S
Molecular Weight615.76 g/mol
Exact Mass615.22
IUPAC Name1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-[(1S)-1-phenylethyl]urea
SMILESC[C@H](NC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C37H33N3O4S/c1-26(28-11-3-2-4-12-28)38-37(42)39-45(43,44)35-18-10-8-15-32(35)30-21-19-27(20-22-30)25-40-34-17-9-6-14-31(34)24-23-29-13-5-7-16-33(29)36(40)41/h2-22,26H,23-25H2,1H3,(H2,38,39,42)/t26-/m0/s1
InChIKeyPSUDCTAAYXAZSG-SANMLTNESA-N
XLogP7.05
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.76
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-[(1S)-1-phenylethyl]urea?
The IUPAC name of 1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-[(1S)-1-phenylethyl]urea (CID 15907748) is 1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-[(1S)-1-phenylethyl]urea.
What is the SMILES notation for 1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-[(1S)-1-phenylethyl]urea?
The canonical SMILES for 1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-[(1S)-1-phenylethyl]urea is C[C@H](NC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)c1ccccc1.
What is the InChIKey of 1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-[(1S)-1-phenylethyl]urea?
The InChIKey is PSUDCTAAYXAZSG-SANMLTNESA-N. The full InChI is InChI=1S/C37H33N3O4S/c1-26(28-11-3-2-4-12-28)38-37(42)39-45(43,44)35-18-10-8-15-32(35)30-21-19-27(20-22-30)25-40-34-17-9-6-14-31(34)24-23-29-13-5-7-16-33(29)36(40)41/h2-22,26H,23-25H2,1H3,(H2,38,39,42)/t26-/m0/s1.
What are the key properties of 1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-[(1S)-1-phenylethyl]urea?
1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-[(1S)-1-phenylethyl]urea has a molecular weight of 615.76 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-[(1S)-1-phenylethyl]urea is sourced from PubChem (CID 15907748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).