4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]thiophen-2-yl]butanoic acid

C20H25ClFNO4S2 — CID 67579336

IUPAC4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]thiophen-2-yl]butanoic acid
SMILESO=C(O)CCCc1ccc(C(CCCCCF)NS(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C20H25ClFNO4S2/c21-15-8-11-17(12-9-15)29(26,27)23-18(6-2-1-3-14-22)19-13-10-16(28-19)5-4-7-20(24)25/h8-13,18,23H,1-7,14H2,(H,24,25)
InChIKeyGWVVBDNWTSSNBJ-UHFFFAOYSA-N
MW462.01 g/mol
LogP5.36
Rot. Bonds13

About 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]thiophen-2-yl]butanoic acid

4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]thiophen-2-yl]butanoic acid (PubChem CID 67579336) has the molecular formula C20H25ClFNO4S2 and a molecular weight of 462.01 g/mol. Its IUPAC name is 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]thiophen-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]thiophen-2-yl]butanoic acid
PubChem CID67579336
Molecular FormulaC20H25ClFNO4S2
Molecular Weight462.01 g/mol
Exact Mass461.09
IUPAC Name4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]thiophen-2-yl]butanoic acid
SMILESO=C(O)CCCc1ccc(C(CCCCCF)NS(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C20H25ClFNO4S2/c21-15-8-11-17(12-9-15)29(26,27)23-18(6-2-1-3-14-22)19-13-10-16(28-19)5-4-7-20(24)25/h8-13,18,23H,1-7,14H2,(H,24,25)
InChIKeyGWVVBDNWTSSNBJ-UHFFFAOYSA-N
XLogP5.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.01
LogP ≤ 55.36
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

4-[5-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoic acid
CID 67579857
4-[5-[1-[(4-fluorophenyl)sulfonylamino]pentyl]thiophen-2-yl]butanoic acid
CID 139712800
methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-methylheptyl]thiophen-2-yl]butanoate
CID 139712838
4-[5-(6-fluoro-1-hydroxyhexyl)thiophen-2-yl]butanoic acid
CID 141001212
4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-phenylhexyl]phenyl]butanoic acid
CID 23353783
methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate
CID 67579791
methyl 4-[5-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]thiophen-2-yl]butanoate
CID 67579333
8-[(4-chlorophenyl)sulfonylamino]-8-[4-(trifluoromethyl)phenyl]octanoic acid
CID 139616892
8-[(4-chlorophenyl)sulfonylamino]-8-(3-fluorophenyl)octanoic acid
CID 139616948
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-fluorobutanoic acid
CID 59001025
7-(4-fluorophenyl)-7-[(4-methylphenyl)sulfonylamino]heptanoic acid
CID 139616882
3-[(4-chlorophenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid
CID 3655458

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]thiophen-2-yl]butanoic acid?
The IUPAC name of 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]thiophen-2-yl]butanoic acid (CID 67579336) is 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]thiophen-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]thiophen-2-yl]butanoic acid?
The canonical SMILES for 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]thiophen-2-yl]butanoic acid is O=C(O)CCCc1ccc(C(CCCCCF)NS(=O)(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]thiophen-2-yl]butanoic acid?
The InChIKey is GWVVBDNWTSSNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFNO4S2/c21-15-8-11-17(12-9-15)29(26,27)23-18(6-2-1-3-14-22)19-13-10-16(28-19)5-4-7-20(24)25/h8-13,18,23H,1-7,14H2,(H,24,25).
What are the key properties of 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]thiophen-2-yl]butanoic acid?
4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]thiophen-2-yl]butanoic acid has a molecular weight of 462.01 g/mol, XLogP of 5.36, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]thiophen-2-yl]butanoic acid is sourced from PubChem (CID 67579336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).