4-[4-(benzenesulfonyl)anilino]butanoic acid

C16H17NO4S — CID 90075907

IUPAC4-[4-(benzenesulfonyl)anilino]butanoic acid
SMILESO=C(O)CCCNc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H17NO4S/c18-16(19)7-4-12-17-13-8-10-15(11-9-13)22(20,21)14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12H2,(H,18,19)
InChIKeyQZHWSQOMTJOSKT-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.80
Rot. Bonds7

About 4-[4-(benzenesulfonyl)anilino]butanoic acid

4-[4-(benzenesulfonyl)anilino]butanoic acid (PubChem CID 90075907) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)anilino]butanoic acid
PubChem CID90075907
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name4-[4-(benzenesulfonyl)anilino]butanoic acid
SMILESO=C(O)CCCNc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H17NO4S/c18-16(19)7-4-12-17-13-8-10-15(11-9-13)22(20,21)14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12H2,(H,18,19)
InChIKeyQZHWSQOMTJOSKT-UHFFFAOYSA-N
XLogP2.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-anilinopentanoic acid
CID 28972030
6-[4-(dimethylsulfamoyl)anilino]hexanoic acid
CID 43453874
4-(benzenesulfonyl)-N-ethylaniline
CID 10849008
4-anilinobutanamide
CID 67066705
4-(benzenesulfonyl)-N-prop-2-ynylaniline
CID 10849733
4-[(6-amino-3-pyridinyl)amino]butanoic acid
CID 117044632
3-(4-anilinoanilino)propanoic acid
CID 54336200
5-(naphthalen-2-ylamino)pentanoic acid
CID 28972022
5-(4-nitroanilino)pentanoic acid
CID 28972234
4-[4-(4-chlorobenzoyl)anilino]butanoic acid
CID 14072049
N-[4-(benzenesulfonyl)phenyl]-2,2,2-trifluoroacetamide
CID 131852564
4-[4-(benzylamino)phenyl]sulfonylbenzoic acid
CID 21178236

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)anilino]butanoic acid?
The IUPAC name of 4-[4-(benzenesulfonyl)anilino]butanoic acid (CID 90075907) is 4-[4-(benzenesulfonyl)anilino]butanoic acid.
What is the SMILES notation for 4-[4-(benzenesulfonyl)anilino]butanoic acid?
The canonical SMILES for 4-[4-(benzenesulfonyl)anilino]butanoic acid is O=C(O)CCCNc1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[4-(benzenesulfonyl)anilino]butanoic acid?
The InChIKey is QZHWSQOMTJOSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c18-16(19)7-4-12-17-13-8-10-15(11-9-13)22(20,21)14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12H2,(H,18,19).
What are the key properties of 4-[4-(benzenesulfonyl)anilino]butanoic acid?
4-[4-(benzenesulfonyl)anilino]butanoic acid has a molecular weight of 319.38 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)anilino]butanoic acid is sourced from PubChem (CID 90075907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).