(2S)-2-(2,5-dimethylphenoxy)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]butanamide

C28H28N2O4S — CID 99949850

IUPAC(2S)-2-(2,5-dimethylphenoxy)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]butanamide
SMILESCC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1
InChIInChI=1S/C28H28N2O4S/c1-4-26(34-27-18-19(2)12-13-20(27)3)28(31)29-22-14-16-23(17-15-22)35(32,33)30-25-11-7-9-21-8-5-6-10-24(21)25/h5-18,26,30H,4H2,1-3H3,(H,29,31)/t26-/m0/s1
InChIKeyCYZTZNCMBMLORF-SANMLTNESA-N
MW488.61 g/mol
LogP6.05
Rot. Bonds8

About (2S)-2-(2,5-dimethylphenoxy)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]butanamide

(2S)-2-(2,5-dimethylphenoxy)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]butanamide (PubChem CID 99949850) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is (2S)-2-(2,5-dimethylphenoxy)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(2,5-dimethylphenoxy)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]butanamide
PubChem CID99949850
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC Name(2S)-2-(2,5-dimethylphenoxy)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]butanamide
SMILESCC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1
InChIInChI=1S/C28H28N2O4S/c1-4-26(34-27-18-19(2)12-13-20(27)3)28(31)29-22-14-16-23(17-15-22)35(32,33)30-25-11-7-9-21-8-5-6-10-24(21)25/h5-18,26,30H,4H2,1-3H3,(H,29,31)/t26-/m0/s1
InChIKeyCYZTZNCMBMLORF-SANMLTNESA-N
XLogP6.05
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dimethylphenoxy)-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]butanamide
CID 43915545
(2R)-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-naphthalen-1-yloxybutanamide
CID 92679459
N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-2-(2-methylphenoxy)butanamide
CID 43910321
(2S)-2-(2,5-dimethylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]butanamide
CID 92677320
(2S)-2-(2,5-dimethylphenoxy)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide
CID 94016432
2-(2,3-dimethylphenoxy)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]butanamide
CID 43885380
(2R)-2-naphthalen-1-yloxy-N-[4-(phenylsulfamoyl)phenyl]butanamide
CID 92681695
(2S)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-naphthalen-2-yloxybutanamide
CID 28636606
(2S)-N-[4-(diethylsulfamoyl)phenyl]-2-(2,5-dimethylphenoxy)butanamide
CID 94012461
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-naphthalen-1-yloxybutanamide
CID 46771281
(2S)-2-(2-chlorophenoxy)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]butanamide
CID 28631697
(2R)-2-(2,5-dimethylphenoxy)-N-(3-methylphenyl)butanamide
CID 93488050

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dimethylphenoxy)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]butanamide?
The IUPAC name of (2S)-2-(2,5-dimethylphenoxy)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]butanamide (CID 99949850) is (2S)-2-(2,5-dimethylphenoxy)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-(2,5-dimethylphenoxy)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-(2,5-dimethylphenoxy)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]butanamide is CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1.
What is the InChIKey of (2S)-2-(2,5-dimethylphenoxy)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]butanamide?
The InChIKey is CYZTZNCMBMLORF-SANMLTNESA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-4-26(34-27-18-19(2)12-13-20(27)3)28(31)29-22-14-16-23(17-15-22)35(32,33)30-25-11-7-9-21-8-5-6-10-24(21)25/h5-18,26,30H,4H2,1-3H3,(H,29,31)/t26-/m0/s1.
What are the key properties of (2S)-2-(2,5-dimethylphenoxy)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]butanamide?
(2S)-2-(2,5-dimethylphenoxy)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]butanamide has a molecular weight of 488.61 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dimethylphenoxy)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]butanamide is sourced from PubChem (CID 99949850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).