4-butyl-3-[3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoylamino]benzoic acid

C29H41NO6S — CID 67583732

IUPAC4-butyl-3-[3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoylamino]benzoic acid
SMILESCCCCCC(CC(=O)Nc1cc(C(=O)O)ccc1CCCC)c1ccc(S(=O)(=O)C(C)C)cc1OC
InChIInChI=1S/C29H41NO6S/c1-6-8-10-12-22(25-16-15-24(19-27(25)36-5)37(34,35)20(3)4)18-28(31)30-26-17-23(29(32)33)14-13-21(26)11-9-7-2/h13-17,19-20,22H,6-12,18H2,1-5H3,(H,30,31)(H,32,33)
InChIKeyYNBHPFDIUXUCLJ-UHFFFAOYSA-N
MW531.72 g/mol
LogP6.61
Rot. Bonds15

About 4-butyl-3-[3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoylamino]benzoic acid

4-butyl-3-[3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoylamino]benzoic acid (PubChem CID 67583732) has the molecular formula C29H41NO6S and a molecular weight of 531.72 g/mol. Its IUPAC name is 4-butyl-3-[3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoylamino]benzoic acid.

Molecular Properties

Compound Name4-butyl-3-[3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoylamino]benzoic acid
PubChem CID67583732
Molecular FormulaC29H41NO6S
Molecular Weight531.72 g/mol
Exact Mass531.27
IUPAC Name4-butyl-3-[3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoylamino]benzoic acid
SMILESCCCCCC(CC(=O)Nc1cc(C(=O)O)ccc1CCCC)c1ccc(S(=O)(=O)C(C)C)cc1OC
InChIInChI=1S/C29H41NO6S/c1-6-8-10-12-22(25-16-15-24(19-27(25)36-5)37(34,35)20(3)4)18-28(31)30-26-17-23(29(32)33)14-13-21(26)11-9-7-2/h13-17,19-20,22H,6-12,18H2,1-5H3,(H,30,31)(H,32,33)
InChIKeyYNBHPFDIUXUCLJ-UHFFFAOYSA-N
XLogP6.61
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.72
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoic acid
CID 19348452
N-[2-tert-butyl-5-(sulfamoylmethyl)phenyl]-3-[2-methoxy-4-(2-methylpropylsulfonyl)phenyl]octanamide
CID 139784469
3-(2-methoxy-4-propylsulfonylphenyl)undecanoic acid
CID 139784297
4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide
CID 70284498
4-tert-butyl-3-[3-(4-cyano-2-methoxyphenyl)octanoylamino]benzamide
CID 19348745
methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate
CID 139784333
4-tert-butyl-3-[3-(2,4-dimethoxyphenyl)heptanoylamino]benzamide
CID 19348764
4-tert-butyl-3-[3-(2,4-dimethoxyphenyl)nonanoylamino]-N-(2-methoxyethyl)benzamide
CID 70288003
4-tert-butyl-3-[3-(5-chloro-2,4-dimethoxyphenyl)octanoylamino]benzamide
CID 19348673
3-[3-(5-bromo-2,4-dimethoxyphenyl)octanoylamino]-4-tert-butylbenzamide
CID 19348476
4-tert-butyl-3-[3-[5-chloro-2-methoxy-4-(3-methoxypropoxy)phenyl]heptanoylamino]benzoic acid
CID 19348654
N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide
CID 19348484

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoylamino]benzoic acid?
The IUPAC name of 4-butyl-3-[3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoylamino]benzoic acid (CID 67583732) is 4-butyl-3-[3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoylamino]benzoic acid.
What is the SMILES notation for 4-butyl-3-[3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoylamino]benzoic acid?
The canonical SMILES for 4-butyl-3-[3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoylamino]benzoic acid is CCCCCC(CC(=O)Nc1cc(C(=O)O)ccc1CCCC)c1ccc(S(=O)(=O)C(C)C)cc1OC.
What is the InChIKey of 4-butyl-3-[3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoylamino]benzoic acid?
The InChIKey is YNBHPFDIUXUCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO6S/c1-6-8-10-12-22(25-16-15-24(19-27(25)36-5)37(34,35)20(3)4)18-28(31)30-26-17-23(29(32)33)14-13-21(26)11-9-7-2/h13-17,19-20,22H,6-12,18H2,1-5H3,(H,30,31)(H,32,33).
What are the key properties of 4-butyl-3-[3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoylamino]benzoic acid?
4-butyl-3-[3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoylamino]benzoic acid has a molecular weight of 531.72 g/mol, XLogP of 6.61, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoylamino]benzoic acid is sourced from PubChem (CID 67583732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).