4-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]butanoic acid

C15H16ClNO5S — CID 50894510

IUPAC4-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]butanoic acid
SMILESO=C(O)CCCN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClNO5S/c16-12-5-7-14(8-6-12)23(20,21)17(9-1-4-15(18)19)11-13-3-2-10-22-13/h2-3,5-8,10H,1,4,9,11H2,(H,18,19)
InChIKeyJKZHKPHGXUHPOA-UHFFFAOYSA-N
MW357.81 g/mol
LogP2.99
Rot. Bonds8

About 4-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]butanoic acid

4-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]butanoic acid (PubChem CID 50894510) has the molecular formula C15H16ClNO5S and a molecular weight of 357.81 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]butanoic acid
PubChem CID50894510
Molecular FormulaC15H16ClNO5S
Molecular Weight357.81 g/mol
Exact Mass357.04
IUPAC Name4-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]butanoic acid
SMILESO=C(O)CCCN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClNO5S/c16-12-5-7-14(8-6-12)23(20,21)17(9-1-4-15(18)19)11-13-3-2-10-22-13/h2-3,5-8,10H,1,4,9,11H2,(H,18,19)
InChIKeyJKZHKPHGXUHPOA-UHFFFAOYSA-N
XLogP2.99
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.81
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetyl chloride
CID 50894442
2-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetamide
CID 50894441
2-[benzenesulfonyl(furan-2-ylmethyl)amino]acetic acid
CID 716043
4-chloro-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 121084748
3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
4-chloro-N-(furan-2-ylmethyl)-N-[(2S)-5-hydroxy-2-methylpentyl]benzenesulfonamide
CID 69466339
2-[benzenesulfonyl(furan-2-ylmethyl)amino]acetyl chloride
CID 50894746
3-[ethylsulfonyl(furan-2-ylmethyl)amino]propanoic acid
CID 50894680
4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829614
3-[butylsulfonyl(furan-2-ylmethyl)amino]propanoic acid
CID 82326435
2-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]-N-(2-methylcyclohexyl)acetamide
CID 42971231
2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-(furan-2-ylmethyl)acetamide
CID 1247881

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]butanoic acid?
The IUPAC name of 4-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]butanoic acid (CID 50894510) is 4-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]butanoic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]butanoic acid?
The canonical SMILES for 4-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]butanoic acid is O=C(O)CCCN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]butanoic acid?
The InChIKey is JKZHKPHGXUHPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO5S/c16-12-5-7-14(8-6-12)23(20,21)17(9-1-4-15(18)19)11-13-3-2-10-22-13/h2-3,5-8,10H,1,4,9,11H2,(H,18,19).
What are the key properties of 4-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]butanoic acid?
4-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]butanoic acid has a molecular weight of 357.81 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]butanoic acid is sourced from PubChem (CID 50894510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).