2-[(4-ethoxyphenyl)sulfonylamino]-5-methylhexanoic acid

C15H23NO5S — CID 18801854

IUPAC2-[(4-ethoxyphenyl)sulfonylamino]-5-methylhexanoic acid
SMILESCCOc1ccc(S(=O)(=O)NC(CCC(C)C)C(=O)O)cc1
InChIInChI=1S/C15H23NO5S/c1-4-21-12-6-8-13(9-7-12)22(19,20)16-14(15(17)18)10-5-11(2)3/h6-9,11,14,16H,4-5,10H2,1-3H3,(H,17,18)
InChIKeyLMGOAHOIDLYDEB-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.25
Rot. Bonds9

About 2-[(4-ethoxyphenyl)sulfonylamino]-5-methylhexanoic acid

2-[(4-ethoxyphenyl)sulfonylamino]-5-methylhexanoic acid (PubChem CID 18801854) has the molecular formula C15H23NO5S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)sulfonylamino]-5-methylhexanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)sulfonylamino]-5-methylhexanoic acid
PubChem CID18801854
Molecular FormulaC15H23NO5S
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC Name2-[(4-ethoxyphenyl)sulfonylamino]-5-methylhexanoic acid
SMILESCCOc1ccc(S(=O)(=O)NC(CCC(C)C)C(=O)O)cc1
InChIInChI=1S/C15H23NO5S/c1-4-21-12-6-8-13(9-7-12)22(19,20)16-14(15(17)18)10-5-11(2)3/h6-9,11,14,16H,4-5,10H2,1-3H3,(H,17,18)
InChIKeyLMGOAHOIDLYDEB-UHFFFAOYSA-N
XLogP2.25
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-ethoxyphenyl)sulfonylamino]pentanoic acid
CID 93252502
2-[(4-ethoxyphenyl)sulfonylamino]-4-methoxybutanoic acid
CID 62478985
(2S,3R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 104935293
(2S)-3-hydroxy-2-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid
CID 61143433
4-ethoxy-N-pentan-2-ylbenzenesulfonamide
CID 2957183
(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 30167342
3-amino-2-[(4-butoxyphenyl)sulfonylamino]propanoic acid
CID 54072667
(2R)-2-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 773559
methyl 2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 78516433
(2S)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 30167333
(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 30167334
(2S)-2-[(4-ethoxyphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]-3-phenylpropanamide
CID 30144497

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)sulfonylamino]-5-methylhexanoic acid?
The IUPAC name of 2-[(4-ethoxyphenyl)sulfonylamino]-5-methylhexanoic acid (CID 18801854) is 2-[(4-ethoxyphenyl)sulfonylamino]-5-methylhexanoic acid.
What is the SMILES notation for 2-[(4-ethoxyphenyl)sulfonylamino]-5-methylhexanoic acid?
The canonical SMILES for 2-[(4-ethoxyphenyl)sulfonylamino]-5-methylhexanoic acid is CCOc1ccc(S(=O)(=O)NC(CCC(C)C)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)sulfonylamino]-5-methylhexanoic acid?
The InChIKey is LMGOAHOIDLYDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5S/c1-4-21-12-6-8-13(9-7-12)22(19,20)16-14(15(17)18)10-5-11(2)3/h6-9,11,14,16H,4-5,10H2,1-3H3,(H,17,18).
What are the key properties of 2-[(4-ethoxyphenyl)sulfonylamino]-5-methylhexanoic acid?
2-[(4-ethoxyphenyl)sulfonylamino]-5-methylhexanoic acid has a molecular weight of 329.42 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)sulfonylamino]-5-methylhexanoic acid is sourced from PubChem (CID 18801854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).