2-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]acetic acid

C15H20N2O6S — CID 119349970

IUPAC2-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]acetic acid
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)NCC(=O)O)cc1
InChIInChI=1S/C15H20N2O6S/c1-11(18)12-5-7-13(8-6-12)24(22,23)17(2)9-3-4-14(19)16-10-15(20)21/h5-8H,3-4,9-10H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyMZLRIURSKWUDJH-UHFFFAOYSA-N
MW356.40 g/mol
LogP0.49
Rot. Bonds9

About 2-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]acetic acid

2-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]acetic acid (PubChem CID 119349970) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]acetic acid
PubChem CID119349970
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC Name2-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]acetic acid
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)NCC(=O)O)cc1
InChIInChI=1S/C15H20N2O6S/c1-11(18)12-5-7-13(8-6-12)24(22,23)17(2)9-3-4-14(19)16-10-15(20)21/h5-8H,3-4,9-10H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyMZLRIURSKWUDJH-UHFFFAOYSA-N
XLogP0.49
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-acetylphenyl)sulfonyl-methylamino]-N-benzylbutanamide
CID 40695620
4-[(4-acetylphenyl)sulfonyl-methylamino]-N-(2-amino-2-methylpropyl)butanamide
CID 119629209
4-acetyl-N-methyl-N-[4-(2-methyl-2-phenylhydrazinyl)-4-oxobutyl]benzenesulfonamide
CID 18121131
4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[2-(furan-2-yl)ethyl]butanamide
CID 18111301
4-[(4-acetylphenyl)sulfonyl-methylamino]-N-(1-phenylbutyl)butanamide
CID 18206824
4-[(4-acetylphenyl)sulfonyl-methylamino]-N-(3-cyclohexyloxypropyl)butanamide
CID 18228839
4-acetyl-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 103731031
2-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]acetic acid
CID 120602769
4-[(4-acetylphenyl)sulfonyl-methylamino]-N-(3-bromophenyl)butanamide
CID 30844560
methyl 3-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]-4-chlorobenzoate
CID 30932748
4-[(4-acetylphenyl)sulfonyl-methylamino]-N-(3-nitrophenyl)butanamide
CID 8574452
4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43244916

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]acetic acid?
The IUPAC name of 2-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]acetic acid (CID 119349970) is 2-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]acetic acid.
What is the SMILES notation for 2-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]acetic acid?
The canonical SMILES for 2-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]acetic acid is CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]acetic acid?
The InChIKey is MZLRIURSKWUDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6S/c1-11(18)12-5-7-13(8-6-12)24(22,23)17(2)9-3-4-14(19)16-10-15(20)21/h5-8H,3-4,9-10H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 2-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]acetic acid?
2-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]acetic acid has a molecular weight of 356.40 g/mol, XLogP of 0.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]acetic acid is sourced from PubChem (CID 119349970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).