2-[(4-methylphenyl)sulfonylamino]butanoate

C11H14NO4S- — CID 4987554

IUPAC2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)[O-]
InChIInChI=1S/C11H15NO4S/c1-3-10(11(13)14)12-17(15,16)9-6-4-8(2)5-7-9/h4-7,10,12H,3H2,1-2H3,(H,13,14)/p-1
InChIKeyOCFPTFVQZWHPPH-UHFFFAOYSA-M
MW256.30 g/mol
LogP-0.20
Rot. Bonds5

About 2-[(4-methylphenyl)sulfonylamino]butanoate

2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 4987554) has the molecular formula C11H14NO4S- and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID4987554
Molecular FormulaC11H14NO4S-
Molecular Weight256.30 g/mol
Exact Mass256.06
IUPAC Name2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)[O-]
InChIInChI=1S/C11H15NO4S/c1-3-10(11(13)14)12-17(15,16)9-6-4-8(2)5-7-9/h4-7,10,12H,3H2,1-2H3,(H,13,14)/p-1
InChIKeyOCFPTFVQZWHPPH-UHFFFAOYSA-M
XLogP-0.20
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(benzenesulfonamido)butanoate
CID 6944962
lithium (2S)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-oxopentanoate
CID 171479381
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-propan-2-ylbutanamide
CID 7730689
N-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 3643187
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
2-(naphthalen-2-ylsulfonylamino)butanoate
CID 4110803
(2R)-2-(naphthalen-2-ylsulfonylamino)butanoate
CID 6923633
N-heptyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 4624697
4-methyl-N-[1-[10-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 3110901
4-methyl-N-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]benzenesulfonamide
CID 27241664
(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
CID 44722108
4-methyl-N-[1-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 3110902

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]butanoate (CID 4987554) is 2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]butanoate is CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)[O-].
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is OCFPTFVQZWHPPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15NO4S/c1-3-10(11(13)14)12-17(15,16)9-6-4-8(2)5-7-9/h4-7,10,12H,3H2,1-2H3,(H,13,14)/p-1.
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]butanoate?
2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 256.30 g/mol, XLogP of -0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 4987554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).