4-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]butanoic acid

C10H11F2NO5S2 — CID 119352740

IUPAC4-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1sccc1S(=O)(=O)C(F)F
InChIInChI=1S/C10H11F2NO5S2/c11-10(12)20(17,18)6-3-5-19-8(6)9(16)13-4-1-2-7(14)15/h3,5,10H,1-2,4H2,(H,13,16)(H,14,15)
InChIKeyOIAJMQJYHBPISH-UHFFFAOYSA-N
MW327.33 g/mol
LogP1.34
Rot. Bonds7

About 4-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]butanoic acid

4-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]butanoic acid (PubChem CID 119352740) has the molecular formula C10H11F2NO5S2 and a molecular weight of 327.33 g/mol. Its IUPAC name is 4-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]butanoic acid
PubChem CID119352740
Molecular FormulaC10H11F2NO5S2
Molecular Weight327.33 g/mol
Exact Mass327.00
IUPAC Name4-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1sccc1S(=O)(=O)C(F)F
InChIInChI=1S/C10H11F2NO5S2/c11-10(12)20(17,18)6-3-5-19-8(6)9(16)13-4-1-2-7(14)15/h3,5,10H,1-2,4H2,(H,13,16)(H,14,15)
InChIKeyOIAJMQJYHBPISH-UHFFFAOYSA-N
XLogP1.34
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Taurosteine
CID 3086612
N-(3-methylsulfonylpropyl)thiophene-2-carboxamide
CID 60858560
N-[(E)-3-methylsulfonylprop-2-enyl]thiophene-2-carboxamide
CID 177665877
N-(2,2-difluoroethyl)-3-(difluoromethylsulfonyl)-N-propylthiophene-2-carboxamide
CID 56783718
N-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 69255547
5-sulfamoyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 141117882
2-Amino-6-[(4-fluorosulfonylthiophene-2-carbonyl)amino]hexanoic acid
CID 171554036
5-(Pentylcarbamoyl)thiophene-3-sulfonyl fluoride
CID 171554038
4-(Thiophen-2-ylformamido)butanoic acid
CID 3149370
N-[2-(trifluoromethylsulfanyl)ethyl]thiophene-2-carboxamide
CID 51081376
3-piperidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 51311414
3-pyrrolidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 51338518

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]butanoic acid (CID 119352740) is 4-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)c1sccc1S(=O)(=O)C(F)F.
What is the InChIKey of 4-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]butanoic acid?
The InChIKey is OIAJMQJYHBPISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO5S2/c11-10(12)20(17,18)6-3-5-19-8(6)9(16)13-4-1-2-7(14)15/h3,5,10H,1-2,4H2,(H,13,16)(H,14,15).
What are the key properties of 4-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]butanoic acid?
4-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]butanoic acid has a molecular weight of 327.33 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119352740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).