[2-[[4-(benzylsulfonylamino)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

C29H33NO6S — CID 139881971

IUPAC[2-[[4-(benzylsulfonylamino)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(NS(=O)(=O)Cc3ccccc3)cc1)O2
InChIInChI=1S/C29H33NO6S/c1-19-20(2)28-26(21(3)27(19)35-22(4)31)15-16-29(5,36-28)18-34-25-13-11-24(12-14-25)30-37(32,33)17-23-9-7-6-8-10-23/h6-14,30H,15-18H2,1-5H3
InChIKeyCLVLYVGWSUGDQI-UHFFFAOYSA-N
MW523.65 g/mol
LogP5.64
Rot. Bonds8

About [2-[[4-(benzylsulfonylamino)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

[2-[[4-(benzylsulfonylamino)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (PubChem CID 139881971) has the molecular formula C29H33NO6S and a molecular weight of 523.65 g/mol. Its IUPAC name is [2-[[4-(benzylsulfonylamino)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

Compound Name[2-[[4-(benzylsulfonylamino)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
PubChem CID139881971
Molecular FormulaC29H33NO6S
Molecular Weight523.65 g/mol
Exact Mass523.20
IUPAC Name[2-[[4-(benzylsulfonylamino)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(NS(=O)(=O)Cc3ccccc3)cc1)O2
InChIInChI=1S/C29H33NO6S/c1-19-20(2)28-26(21(3)27(19)35-22(4)31)15-16-29(5,36-28)18-34-25-13-11-24(12-14-25)30-37(32,33)17-23-9-7-6-8-10-23/h6-14,30H,15-18H2,1-5H3
InChIKeyCLVLYVGWSUGDQI-UHFFFAOYSA-N
XLogP5.64
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.65
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2,5,7,8-tetramethyl-2-[[4-[methyl-(2-phenylacetyl)amino]phenoxy]methyl]-3,4-dihydrochromen-6-yl] acetate
CID 139881949
[2-[[4-[(ethoxycarbonylamino)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 139881947
methyl 6-[[4-[(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]carbamoyl]pyridine-3-carboxylate
CID 139881907
[2-(benzenesulfinylmethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 134872787
[2-[(N-butylanilino)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 19024037
[2-[[4-[bis(pyridine-3-carbonyl)amino]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate
CID 139881973
[2-[(4-aminophenoxy)methyl]-2,8-dimethyl-3,4-dihydrochromen-7-yl] acetate
CID 15671139
[2,5,7,8-tetramethyl-2-[2-[(2-methylquinolin-4-yl)amino]-2-sulfanylideneethyl]-3,4-dihydrochromen-6-yl] acetate
CID 139645273
[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 4-(2-acetamidoethylamino)-4-oxobutanoate
CID 57403587
2-[(2S)-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl]ethyl 4-methylbenzenesulfonate
CID 11225673
N-[4-(benzylsulfonylamino)phenyl]acetamide
CID 743927
[2-[[4-[(2,6-ditert-butyl-4-hydroxybenzoyl)amino]phenoxy]methyl]-2,5,7,8-tetramethyl-4-oxo-3H-chromen-6-yl] acetate
CID 139881931

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(benzylsulfonylamino)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The IUPAC name of [2-[[4-(benzylsulfonylamino)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (CID 139881971) is [2-[[4-(benzylsulfonylamino)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.
What is the SMILES notation for [2-[[4-(benzylsulfonylamino)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The canonical SMILES for [2-[[4-(benzylsulfonylamino)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(NS(=O)(=O)Cc3ccccc3)cc1)O2.
What is the InChIKey of [2-[[4-(benzylsulfonylamino)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The InChIKey is CLVLYVGWSUGDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6S/c1-19-20(2)28-26(21(3)27(19)35-22(4)31)15-16-29(5,36-28)18-34-25-13-11-24(12-14-25)30-37(32,33)17-23-9-7-6-8-10-23/h6-14,30H,15-18H2,1-5H3.
What are the key properties of [2-[[4-(benzylsulfonylamino)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
[2-[[4-(benzylsulfonylamino)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 523.65 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(benzylsulfonylamino)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 139881971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).