tert-butyl N-[2-(2-methoxyphenyl)ethyl]-N-[5-oxo-5-(8-sulfinamoyl-3,4-dihydro-2H-chromen-6-yl)pentyl]carbamate

C28H38N2O6S — CID 142261001

IUPACtert-butyl N-[2-(2-methoxyphenyl)ethyl]-N-[5-oxo-5-(8-sulfinamoyl-3,4-dihydro-2H-chromen-6-yl)pentyl]carbamate
SMILESCOc1ccccc1CCN(CCCCC(=O)c1cc2c(c(S(N)=O)c1)OCCC2)C(=O)OC(C)(C)C
InChIInChI=1S/C28H38N2O6S/c1-28(2,3)36-27(32)30(16-14-20-10-5-6-13-24(20)34-4)15-8-7-12-23(31)22-18-21-11-9-17-35-26(21)25(19-22)37(29)33/h5-6,10,13,18-19H,7-9,11-12,14-17,29H2,1-4H3
InChIKeyGYSYRQJVRWUXBV-UHFFFAOYSA-N
MW530.69 g/mol
LogP4.83
Rot. Bonds11

About tert-butyl N-[2-(2-methoxyphenyl)ethyl]-N-[5-oxo-5-(8-sulfinamoyl-3,4-dihydro-2H-chromen-6-yl)pentyl]carbamate

tert-butyl N-[2-(2-methoxyphenyl)ethyl]-N-[5-oxo-5-(8-sulfinamoyl-3,4-dihydro-2H-chromen-6-yl)pentyl]carbamate (PubChem CID 142261001) has the molecular formula C28H38N2O6S and a molecular weight of 530.69 g/mol. Its IUPAC name is tert-butyl N-[2-(2-methoxyphenyl)ethyl]-N-[5-oxo-5-(8-sulfinamoyl-3,4-dihydro-2H-chromen-6-yl)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-methoxyphenyl)ethyl]-N-[5-oxo-5-(8-sulfinamoyl-3,4-dihydro-2H-chromen-6-yl)pentyl]carbamate
PubChem CID142261001
Molecular FormulaC28H38N2O6S
Molecular Weight530.69 g/mol
Exact Mass530.25
IUPAC Nametert-butyl N-[2-(2-methoxyphenyl)ethyl]-N-[5-oxo-5-(8-sulfinamoyl-3,4-dihydro-2H-chromen-6-yl)pentyl]carbamate
SMILESCOc1ccccc1CCN(CCCCC(=O)c1cc2c(c(S(N)=O)c1)OCCC2)C(=O)OC(C)(C)C
InChIInChI=1S/C28H38N2O6S/c1-28(2,3)36-27(32)30(16-14-20-10-5-6-13-24(20)34-4)15-8-7-12-23(31)22-18-21-11-9-17-35-26(21)25(19-22)37(29)33/h5-6,10,13,18-19H,7-9,11-12,14-17,29H2,1-4H3
InChIKeyGYSYRQJVRWUXBV-UHFFFAOYSA-N
XLogP4.83
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-oxo-5-[7-(propan-2-ylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]pentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate
CID 58870462
1-(2,3-dihydro-1-benzofuran-5-yl)-5-[2-(2-methoxyphenyl)ethyl-methylamino]pentan-1-one
CID 141068958
[5-[7-(methylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]-5-oxopentyl]-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamic acid
CID 69400814
tert-butyl N-[5-(1-acetyl-2,3-dihydroindol-5-yl)-5-oxopentyl]-N-[2-(2-hydroxyphenyl)ethyl]carbamate
CID 71045853
5-[5-[3-(2-methoxyphenyl)propylamino]pentanoyl]-N,N-dimethyl-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride
CID 174474749
1-(3,4-dihydro-2H-chromen-6-yl)-2-(2-methoxyphenyl)ethanone
CID 61027750
tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[6-[3-(methanesulfonamido)-4-methoxyphenyl]-6-oxohexyl]carbamate
CID 58737339
6-[5-[2-(2-methoxyphenyl)ethyl-methylamino]pentanoyl]-3-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 10216728
6-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-2,3-dihydro-1H-indene-4-sulfinamide
CID 143451554
2-[2-(trifluoromethoxy)phenyl]ethyl N-[5-(7-acetamido-2,3-dihydro-1-benzofuran-5-yl)-5-oxopentyl]-N-tert-butylcarbamate
CID 91347000
2-(2-methoxyphenyl)ethyl-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-5-oxopentyl]carbamic acid
CID 69217513
2-(2-methoxyphenyl)ethyl-(5-oxo-5-thiophen-2-ylpentyl)carbamic acid
CID 69220675

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-methoxyphenyl)ethyl]-N-[5-oxo-5-(8-sulfinamoyl-3,4-dihydro-2H-chromen-6-yl)pentyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-methoxyphenyl)ethyl]-N-[5-oxo-5-(8-sulfinamoyl-3,4-dihydro-2H-chromen-6-yl)pentyl]carbamate (CID 142261001) is tert-butyl N-[2-(2-methoxyphenyl)ethyl]-N-[5-oxo-5-(8-sulfinamoyl-3,4-dihydro-2H-chromen-6-yl)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-methoxyphenyl)ethyl]-N-[5-oxo-5-(8-sulfinamoyl-3,4-dihydro-2H-chromen-6-yl)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-methoxyphenyl)ethyl]-N-[5-oxo-5-(8-sulfinamoyl-3,4-dihydro-2H-chromen-6-yl)pentyl]carbamate is COc1ccccc1CCN(CCCCC(=O)c1cc2c(c(S(N)=O)c1)OCCC2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(2-methoxyphenyl)ethyl]-N-[5-oxo-5-(8-sulfinamoyl-3,4-dihydro-2H-chromen-6-yl)pentyl]carbamate?
The InChIKey is GYSYRQJVRWUXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O6S/c1-28(2,3)36-27(32)30(16-14-20-10-5-6-13-24(20)34-4)15-8-7-12-23(31)22-18-21-11-9-17-35-26(21)25(19-22)37(29)33/h5-6,10,13,18-19H,7-9,11-12,14-17,29H2,1-4H3.
What are the key properties of tert-butyl N-[2-(2-methoxyphenyl)ethyl]-N-[5-oxo-5-(8-sulfinamoyl-3,4-dihydro-2H-chromen-6-yl)pentyl]carbamate?
tert-butyl N-[2-(2-methoxyphenyl)ethyl]-N-[5-oxo-5-(8-sulfinamoyl-3,4-dihydro-2H-chromen-6-yl)pentyl]carbamate has a molecular weight of 530.69 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-methoxyphenyl)ethyl]-N-[5-oxo-5-(8-sulfinamoyl-3,4-dihydro-2H-chromen-6-yl)pentyl]carbamate is sourced from PubChem (CID 142261001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).