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

C38H35N3O4S — CID 15491229

IUPAC1-methyl-1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-(2-phenylethyl)urea
SMILESCN(C(=O)NCCc1ccccc1)S(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C38H35N3O4S/c1-40(38(43)39-26-25-28-11-3-2-4-12-28)46(44,45)36-18-10-8-15-33(36)31-21-19-29(20-22-31)27-41-35-17-9-6-14-32(35)24-23-30-13-5-7-16-34(30)37(41)42/h2-22H,23-27H2,1H3,(H,39,43)
InChIKeyYEDBSESWZXGQAJ-UHFFFAOYSA-N
MW629.78 g/mol
LogP6.87
Rot. Bonds8

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

1-methyl-1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-(2-phenylethyl)urea (PubChem CID 15491229) has the molecular formula C38H35N3O4S and a molecular weight of 629.78 g/mol. Its IUPAC name is 1-methyl-1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-methyl-1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-(2-phenylethyl)urea
PubChem CID15491229
Molecular FormulaC38H35N3O4S
Molecular Weight629.78 g/mol
Exact Mass629.23
IUPAC Name1-methyl-1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-(2-phenylethyl)urea
SMILESCN(C(=O)NCCc1ccccc1)S(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C38H35N3O4S/c1-40(38(43)39-26-25-28-11-3-2-4-12-28)46(44,45)36-18-10-8-15-33(36)31-21-19-29(20-22-31)27-41-35-17-9-6-14-32(35)24-23-30-13-5-7-16-34(30)37(41)42/h2-22H,23-27H2,1H3,(H,39,43)
InChIKeyYEDBSESWZXGQAJ-UHFFFAOYSA-N
XLogP6.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.78
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-(2-phenylethyl)urea?
The IUPAC name of 1-methyl-1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-(2-phenylethyl)urea (CID 15491229) is 1-methyl-1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-methyl-1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-(2-phenylethyl)urea?
The canonical SMILES for 1-methyl-1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-(2-phenylethyl)urea is CN(C(=O)NCCc1ccccc1)S(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1.
What is the InChIKey of 1-methyl-1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-(2-phenylethyl)urea?
The InChIKey is YEDBSESWZXGQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N3O4S/c1-40(38(43)39-26-25-28-11-3-2-4-12-28)46(44,45)36-18-10-8-15-33(36)31-21-19-29(20-22-31)27-41-35-17-9-6-14-32(35)24-23-30-13-5-7-16-34(30)37(41)42/h2-22H,23-27H2,1H3,(H,39,43).
What are the key properties of 1-methyl-1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-(2-phenylethyl)urea?
1-methyl-1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-(2-phenylethyl)urea has a molecular weight of 629.78 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-(2-phenylethyl)urea is sourced from PubChem (CID 15491229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).