2-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-(oxolan-2-ylmethyl)amino]ethyl]cyclobutan-1-one

C27H36N2O6S — CID 155008355

IUPAC2-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-(oxolan-2-ylmethyl)amino]ethyl]cyclobutan-1-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)N(CC2CCCO2)[C@@H](C)C2CCC2=O)cc1
InChIInChI=1S/C27H36N2O6S/c1-20(26-14-15-27(26)30)29(19-25-5-4-16-35-25)36(31,32)28(17-21-6-10-23(33-2)11-7-21)18-22-8-12-24(34-3)13-9-22/h6-13,20,25-26H,4-5,14-19H2,1-3H3/t20-,25?,26?/m0/s1
InChIKeyPGJQALSAENDPDH-WOEOTAOXSA-N
MW516.66 g/mol
LogP3.80
Rot. Bonds12

About 2-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-(oxolan-2-ylmethyl)amino]ethyl]cyclobutan-1-one

2-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-(oxolan-2-ylmethyl)amino]ethyl]cyclobutan-1-one (PubChem CID 155008355) has the molecular formula C27H36N2O6S and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-(oxolan-2-ylmethyl)amino]ethyl]cyclobutan-1-one.

Molecular Properties

Compound Name2-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-(oxolan-2-ylmethyl)amino]ethyl]cyclobutan-1-one
PubChem CID155008355
Molecular FormulaC27H36N2O6S
Molecular Weight516.66 g/mol
Exact Mass516.23
IUPAC Name2-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-(oxolan-2-ylmethyl)amino]ethyl]cyclobutan-1-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)N(CC2CCCO2)[C@@H](C)C2CCC2=O)cc1
InChIInChI=1S/C27H36N2O6S/c1-20(26-14-15-27(26)30)29(19-25-5-4-16-35-25)36(31,32)28(17-21-6-10-23(33-2)11-7-21)18-22-8-12-24(34-3)13-9-22/h6-13,20,25-26H,4-5,14-19H2,1-3H3/t20-,25?,26?/m0/s1
InChIKeyPGJQALSAENDPDH-WOEOTAOXSA-N
XLogP3.80
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-(oxolan-2-ylmethyl)amino]ethyl]cyclobutan-1-one?
The IUPAC name of 2-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-(oxolan-2-ylmethyl)amino]ethyl]cyclobutan-1-one (CID 155008355) is 2-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-(oxolan-2-ylmethyl)amino]ethyl]cyclobutan-1-one.
What is the SMILES notation for 2-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-(oxolan-2-ylmethyl)amino]ethyl]cyclobutan-1-one?
The canonical SMILES for 2-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-(oxolan-2-ylmethyl)amino]ethyl]cyclobutan-1-one is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)N(CC2CCCO2)[C@@H](C)C2CCC2=O)cc1.
What is the InChIKey of 2-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-(oxolan-2-ylmethyl)amino]ethyl]cyclobutan-1-one?
The InChIKey is PGJQALSAENDPDH-WOEOTAOXSA-N. The full InChI is InChI=1S/C27H36N2O6S/c1-20(26-14-15-27(26)30)29(19-25-5-4-16-35-25)36(31,32)28(17-21-6-10-23(33-2)11-7-21)18-22-8-12-24(34-3)13-9-22/h6-13,20,25-26H,4-5,14-19H2,1-3H3/t20-,25?,26?/m0/s1.
What are the key properties of 2-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-(oxolan-2-ylmethyl)amino]ethyl]cyclobutan-1-one?
2-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-(oxolan-2-ylmethyl)amino]ethyl]cyclobutan-1-one has a molecular weight of 516.66 g/mol, XLogP of 3.80, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-(oxolan-2-ylmethyl)amino]ethyl]cyclobutan-1-one is sourced from PubChem (CID 155008355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).