1-(2,3-dichlorophenyl)-3-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea

C30H34Cl2N4O7S — CID 57335264

About 1-(2,3-dichlorophenyl)-3-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea

1-(2,3-dichlorophenyl)-3-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea (PubChem CID 57335264) has the molecular formula C30H34Cl2N4O7S and a molecular weight of 665.60 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea.

Molecular Properties

• Compound Name: 1-(2,3-dichlorophenyl)-3-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea
• PubChem CID: 57335264
• Molecular Formula: C30H34Cl2N4O7S
• Molecular Weight: 665.60 g/mol
• Exact Mass: 664.15
• IUPAC Name: 1-(2,3-dichlorophenyl)-3-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea
• SMILES: COc1ccc(S(=O)(=O)N(C)CC2Oc3c(NC(=O)Nc4cccc(Cl)c4Cl)cccc3C(=O)N(C(C)CO)CC2C)cc1
• InChI: InChI=1S/C30H34Cl2N4O7S/c1-18-15-36(19(2)17-37)29(38)22-7-5-10-25(34-30(39)33-24-9-6-8-23(31)27(24)32)28(22)43-26(18)16-35(3)44(40,41)21-13-11-20(42-4)12-14-21/h5-14,18-19,26,37H,15-17H2,1-4H3,(H2,33,34,39)
• InChIKey: CCYHCFNPMKZQJD-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.60
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea?

The IUPAC name of 1-(2,3-dichlorophenyl)-3-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea (CID 57335264) is 1-(2,3-dichlorophenyl)-3-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea.

What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea?

The canonical SMILES for 1-(2,3-dichlorophenyl)-3-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea is COc1ccc(S(=O)(=O)N(C)CC2Oc3c(NC(=O)Nc4cccc(Cl)c4Cl)cccc3C(=O)N(C(C)CO)CC2C)cc1.

What is the InChIKey of 1-(2,3-dichlorophenyl)-3-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea?

The InChIKey is CCYHCFNPMKZQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N4O7S/c1-18-15-36(19(2)17-37)29(38)22-7-5-10-25(34-30(39)33-24-9-6-8-23(31)27(24)32)28(22)43-26(18)16-35(3)44(40,41)21-13-11-20(42-4)12-14-21/h5-14,18-19,26,37H,15-17H2,1-4H3,(H2,33,34,39).

What are the key properties of 1-(2,3-dichlorophenyl)-3-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea?

1-(2,3-dichlorophenyl)-3-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea has a molecular weight of 665.60 g/mol, XLogP of 5.19, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dichlorophenyl)-3-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea is sourced from PubChem (CID 57335264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).