N-[5-(4-decoxyphenyl)sulfonyl-2-hydroxyphenyl]-4,4-dimethyl-3-oxopentanamide

C29H41NO6S — CID 88823704

IUPACN-[5-(4-decoxyphenyl)sulfonyl-2-hydroxyphenyl]-4,4-dimethyl-3-oxopentanamide
SMILESCCCCCCCCCCOc1ccc(S(=O)(=O)c2ccc(O)c(NC(=O)CC(=O)C(C)(C)C)c2)cc1
InChIInChI=1S/C29H41NO6S/c1-5-6-7-8-9-10-11-12-19-36-22-13-15-23(16-14-22)37(34,35)24-17-18-26(31)25(20-24)30-28(33)21-27(32)29(2,3)4/h13-18,20,31H,5-12,19,21H2,1-4H3,(H,30,33)
InChIKeyHBPNENCWRJADLY-UHFFFAOYSA-N
MW531.72 g/mol
LogP6.69
Rot. Bonds15

About N-[5-(4-decoxyphenyl)sulfonyl-2-hydroxyphenyl]-4,4-dimethyl-3-oxopentanamide

N-[5-(4-decoxyphenyl)sulfonyl-2-hydroxyphenyl]-4,4-dimethyl-3-oxopentanamide (PubChem CID 88823704) has the molecular formula C29H41NO6S and a molecular weight of 531.72 g/mol. Its IUPAC name is N-[5-(4-decoxyphenyl)sulfonyl-2-hydroxyphenyl]-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

Compound NameN-[5-(4-decoxyphenyl)sulfonyl-2-hydroxyphenyl]-4,4-dimethyl-3-oxopentanamide
PubChem CID88823704
Molecular FormulaC29H41NO6S
Molecular Weight531.72 g/mol
Exact Mass531.27
IUPAC NameN-[5-(4-decoxyphenyl)sulfonyl-2-hydroxyphenyl]-4,4-dimethyl-3-oxopentanamide
SMILESCCCCCCCCCCOc1ccc(S(=O)(=O)c2ccc(O)c(NC(=O)CC(=O)C(C)(C)C)c2)cc1
InChIInChI=1S/C29H41NO6S/c1-5-6-7-8-9-10-11-12-19-36-22-13-15-23(16-14-22)37(34,35)24-17-18-26(31)25(20-24)30-28(33)21-27(32)29(2,3)4/h13-18,20,31H,5-12,19,21H2,1-4H3,(H,30,33)
InChIKeyHBPNENCWRJADLY-UHFFFAOYSA-N
XLogP6.69
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.72
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[(4-hexoxybenzoyl)amino]-4-hydroxybenzoic acid
CID 108753903
4-dodecoxy-N-(2-hydroxyphenyl)benzenesulfonamide
CID 22486758
N-[2-chloro-5-[(2-octadecoxyphenyl)sulfamoyl]phenyl]-4,4-dimethyl-3-oxopentanamide
CID 3091423
N-(3,4-dihydroxyphenyl)-4-octadecoxybenzenesulfonamide
CID 71344674
N-(4-octadecoxyphenyl)-N'-(3,4,5-trihydroxyphenyl)propanediamide
CID 18983744
4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one
CID 82184881
1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene
CID 139826928
2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid
CID 108764248
4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol
CID 139963527
3-[4-(4-tert-butylphenoxy)butanoylamino]-4-hydroxybenzoic acid
CID 108753977
N-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide
CID 18983779
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-decoxyphenyl)sulfonyl-2-hydroxyphenyl]-4,4-dimethyl-3-oxopentanamide?
The IUPAC name of N-[5-(4-decoxyphenyl)sulfonyl-2-hydroxyphenyl]-4,4-dimethyl-3-oxopentanamide (CID 88823704) is N-[5-(4-decoxyphenyl)sulfonyl-2-hydroxyphenyl]-4,4-dimethyl-3-oxopentanamide.
What is the SMILES notation for N-[5-(4-decoxyphenyl)sulfonyl-2-hydroxyphenyl]-4,4-dimethyl-3-oxopentanamide?
The canonical SMILES for N-[5-(4-decoxyphenyl)sulfonyl-2-hydroxyphenyl]-4,4-dimethyl-3-oxopentanamide is CCCCCCCCCCOc1ccc(S(=O)(=O)c2ccc(O)c(NC(=O)CC(=O)C(C)(C)C)c2)cc1.
What is the InChIKey of N-[5-(4-decoxyphenyl)sulfonyl-2-hydroxyphenyl]-4,4-dimethyl-3-oxopentanamide?
The InChIKey is HBPNENCWRJADLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO6S/c1-5-6-7-8-9-10-11-12-19-36-22-13-15-23(16-14-22)37(34,35)24-17-18-26(31)25(20-24)30-28(33)21-27(32)29(2,3)4/h13-18,20,31H,5-12,19,21H2,1-4H3,(H,30,33).
What are the key properties of N-[5-(4-decoxyphenyl)sulfonyl-2-hydroxyphenyl]-4,4-dimethyl-3-oxopentanamide?
N-[5-(4-decoxyphenyl)sulfonyl-2-hydroxyphenyl]-4,4-dimethyl-3-oxopentanamide has a molecular weight of 531.72 g/mol, XLogP of 6.69, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-decoxyphenyl)sulfonyl-2-hydroxyphenyl]-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 88823704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).