2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide

C27H40N2O5S — CID 101307852

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NS(C)(=O)=O)cc1O
InChIInChI=1S/C27H40N2O5S/c1-9-23(25(31)28-21-14-13-19(17-22(21)30)29-35(8,32)33)34-24-15-12-18(26(4,5)10-2)16-20(24)27(6,7)11-3/h12-17,23,29-30H,9-11H2,1-8H3,(H,28,31)
InChIKeyGRTXFQSHSXVDOZ-UHFFFAOYSA-N
MW504.69 g/mol
LogP5.93
Rot. Bonds11

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide (PubChem CID 101307852) has the molecular formula C27H40N2O5S and a molecular weight of 504.69 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide
PubChem CID101307852
Molecular FormulaC27H40N2O5S
Molecular Weight504.69 g/mol
Exact Mass504.27
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NS(C)(=O)=O)cc1O
InChIInChI=1S/C27H40N2O5S/c1-9-23(25(31)28-21-14-13-19(17-22(21)30)29-35(8,32)33)34-24-15-12-18(26(4,5)10-2)16-20(24)27(6,7)11-3/h12-17,23,29-30H,9-11H2,1-8H3,(H,28,31)
InChIKeyGRTXFQSHSXVDOZ-UHFFFAOYSA-N
XLogP5.93
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.69
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide
CID 101292228
N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 3920522
N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-5-fluoropentanamide
CID 101292230
N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,5,5-octafluoropentanamide
CID 23336930
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(1,1,2,2,3,3,4-heptafluorobutylamino)-3-hydroxyphenyl]butanamide
CID 88713806
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide
CID 11828951
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide
CID 14029125
(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 92846699
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 58676311
N-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-hydroxyphenyl]-5-fluoropentanamide
CID 101292275
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide
CID 3342010
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3-chloro-2-hydroxy-5-isothiocyanato-4-methylphenyl)butanamide
CID 21426824

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide (CID 101307852) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NS(C)(=O)=O)cc1O.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide?
The InChIKey is GRTXFQSHSXVDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O5S/c1-9-23(25(31)28-21-14-13-19(17-22(21)30)29-35(8,32)33)34-24-15-12-18(26(4,5)10-2)16-20(24)27(6,7)11-3/h12-17,23,29-30H,9-11H2,1-8H3,(H,28,31).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide has a molecular weight of 504.69 g/mol, XLogP of 5.93, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide is sourced from PubChem (CID 101307852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).