4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid

C13H18ClNO4S — CID 60829614

IUPAC4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO4S/c1-10(2)15(9-3-4-13(16)17)20(18,19)12-7-5-11(14)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyKMHFZGKXNAOWSH-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.60
Rot. Bonds7

About 4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid

4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid (PubChem CID 60829614) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
PubChem CID60829614
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO4S/c1-10(2)15(9-3-4-13(16)17)20(18,19)12-7-5-11(14)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyKMHFZGKXNAOWSH-UHFFFAOYSA-N
XLogP2.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829440
4-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
CID 54916437
3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid
CID 60830015
4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
CID 50890002
3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829835
4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid
CID 50890766
4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid
CID 50891498
4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid
CID 50891763
4-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]butanoic acid
CID 103099638
4-[(2,5-dibromophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60828454
3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
CID 50893629
4-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]butanoic acid
CID 50894510

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid (CID 60829614) is 4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid?
The InChIKey is KMHFZGKXNAOWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-10(2)15(9-3-4-13(16)17)20(18,19)12-7-5-11(14)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,16,17).
What are the key properties of 4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid?
4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid has a molecular weight of 319.81 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60829614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).