2-[(4-butan-2-ylphenyl)sulfonyl-propylamino]acetic acid

C15H23NO4S — CID 61007380

IUPAC2-[(4-butan-2-ylphenyl)sulfonyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)S(=O)(=O)c1ccc(C(C)CC)cc1
InChIInChI=1S/C15H23NO4S/c1-4-10-16(11-15(17)18)21(19,20)14-8-6-13(7-9-14)12(3)5-2/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyHFOWTYBCFDUUKB-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.69
Rot. Bonds8

About 2-[(4-butan-2-ylphenyl)sulfonyl-propylamino]acetic acid

2-[(4-butan-2-ylphenyl)sulfonyl-propylamino]acetic acid (PubChem CID 61007380) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[(4-butan-2-ylphenyl)sulfonyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-butan-2-ylphenyl)sulfonyl-propylamino]acetic acid
PubChem CID61007380
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name2-[(4-butan-2-ylphenyl)sulfonyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)S(=O)(=O)c1ccc(C(C)CC)cc1
InChIInChI=1S/C15H23NO4S/c1-4-10-16(11-15(17)18)21(19,20)14-8-6-13(7-9-14)12(3)5-2/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyHFOWTYBCFDUUKB-UHFFFAOYSA-N
XLogP2.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-butan-2-ylphenyl)sulfonyl-ethylamino]-N-propan-2-ylacetamide
CID 42912907
butanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane
CID 54128911
2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid
CID 71676651
2-[butan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]acetic acid
CID 60828470
2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274625
2-[propyl-(3-sulfamoylphenyl)sulfonylamino]acetic acid
CID 61008189
2-[(2,6-difluorophenyl)sulfonyl-propylamino]acetic acid
CID 61007874
4-[(2R)-butan-2-yl]-N-methyl-N-phenylbenzenesulfonamide
CID 925037
2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid
CID 82326517
4-butan-2-yl-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119993611
4-[[2-(methylamino)-2-oxoethyl]-propylsulfamoyl]benzoic acid
CID 51087981
N,N-dipropylbenzenesulfonamide
CID 4053954

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylphenyl)sulfonyl-propylamino]acetic acid?
The IUPAC name of 2-[(4-butan-2-ylphenyl)sulfonyl-propylamino]acetic acid (CID 61007380) is 2-[(4-butan-2-ylphenyl)sulfonyl-propylamino]acetic acid.
What is the SMILES notation for 2-[(4-butan-2-ylphenyl)sulfonyl-propylamino]acetic acid?
The canonical SMILES for 2-[(4-butan-2-ylphenyl)sulfonyl-propylamino]acetic acid is CCCN(CC(=O)O)S(=O)(=O)c1ccc(C(C)CC)cc1.
What is the InChIKey of 2-[(4-butan-2-ylphenyl)sulfonyl-propylamino]acetic acid?
The InChIKey is HFOWTYBCFDUUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-4-10-16(11-15(17)18)21(19,20)14-8-6-13(7-9-14)12(3)5-2/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18).
What are the key properties of 2-[(4-butan-2-ylphenyl)sulfonyl-propylamino]acetic acid?
2-[(4-butan-2-ylphenyl)sulfonyl-propylamino]acetic acid has a molecular weight of 313.42 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylphenyl)sulfonyl-propylamino]acetic acid is sourced from PubChem (CID 61007380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).