tert-butyl N-[2-[3-[3-(methanesulfonamido)-4-methoxyphenyl]phenyl]ethyl]-N-(5-oxopentyl)carbamate

C26H36N2O6S — CID 87738058

IUPACtert-butyl N-[2-[3-[3-(methanesulfonamido)-4-methoxyphenyl]phenyl]ethyl]-N-(5-oxopentyl)carbamate
SMILESCOc1ccc(-c2cccc(CCN(CCCCC=O)C(=O)OC(C)(C)C)c2)cc1NS(C)(=O)=O
InChIInChI=1S/C26H36N2O6S/c1-26(2,3)34-25(30)28(15-7-6-8-17-29)16-14-20-10-9-11-21(18-20)22-12-13-24(33-4)23(19-22)27-35(5,31)32/h9-13,17-19,27H,6-8,14-16H2,1-5H3
InChIKeyKEABVGHRHSUSBJ-UHFFFAOYSA-N
MW504.65 g/mol
LogP4.88
Rot. Bonds12

About tert-butyl N-[2-[3-[3-(methanesulfonamido)-4-methoxyphenyl]phenyl]ethyl]-N-(5-oxopentyl)carbamate

tert-butyl N-[2-[3-[3-(methanesulfonamido)-4-methoxyphenyl]phenyl]ethyl]-N-(5-oxopentyl)carbamate (PubChem CID 87738058) has the molecular formula C26H36N2O6S and a molecular weight of 504.65 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[3-(methanesulfonamido)-4-methoxyphenyl]phenyl]ethyl]-N-(5-oxopentyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[3-(methanesulfonamido)-4-methoxyphenyl]phenyl]ethyl]-N-(5-oxopentyl)carbamate
PubChem CID87738058
Molecular FormulaC26H36N2O6S
Molecular Weight504.65 g/mol
Exact Mass504.23
IUPAC Nametert-butyl N-[2-[3-[3-(methanesulfonamido)-4-methoxyphenyl]phenyl]ethyl]-N-(5-oxopentyl)carbamate
SMILESCOc1ccc(-c2cccc(CCN(CCCCC=O)C(=O)OC(C)(C)C)c2)cc1NS(C)(=O)=O
InChIInChI=1S/C26H36N2O6S/c1-26(2,3)34-25(30)28(15-7-6-8-17-29)16-14-20-10-9-11-21(18-20)22-12-13-24(33-4)23(19-22)27-35(5,31)32/h9-13,17-19,27H,6-8,14-16H2,1-5H3
InChIKeyKEABVGHRHSUSBJ-UHFFFAOYSA-N
XLogP4.88
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[3-(methanesulfonamido)-4-methoxyphenyl]phenyl]ethyl]-N-(5-oxopentyl)carbamate?
The IUPAC name of tert-butyl N-[2-[3-[3-(methanesulfonamido)-4-methoxyphenyl]phenyl]ethyl]-N-(5-oxopentyl)carbamate (CID 87738058) is tert-butyl N-[2-[3-[3-(methanesulfonamido)-4-methoxyphenyl]phenyl]ethyl]-N-(5-oxopentyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[3-(methanesulfonamido)-4-methoxyphenyl]phenyl]ethyl]-N-(5-oxopentyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[3-(methanesulfonamido)-4-methoxyphenyl]phenyl]ethyl]-N-(5-oxopentyl)carbamate is COc1ccc(-c2cccc(CCN(CCCCC=O)C(=O)OC(C)(C)C)c2)cc1NS(C)(=O)=O.
What is the InChIKey of tert-butyl N-[2-[3-[3-(methanesulfonamido)-4-methoxyphenyl]phenyl]ethyl]-N-(5-oxopentyl)carbamate?
The InChIKey is KEABVGHRHSUSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O6S/c1-26(2,3)34-25(30)28(15-7-6-8-17-29)16-14-20-10-9-11-21(18-20)22-12-13-24(33-4)23(19-22)27-35(5,31)32/h9-13,17-19,27H,6-8,14-16H2,1-5H3.
What are the key properties of tert-butyl N-[2-[3-[3-(methanesulfonamido)-4-methoxyphenyl]phenyl]ethyl]-N-(5-oxopentyl)carbamate?
tert-butyl N-[2-[3-[3-(methanesulfonamido)-4-methoxyphenyl]phenyl]ethyl]-N-(5-oxopentyl)carbamate has a molecular weight of 504.65 g/mol, XLogP of 4.88, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[3-(methanesulfonamido)-4-methoxyphenyl]phenyl]ethyl]-N-(5-oxopentyl)carbamate is sourced from PubChem (CID 87738058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).