2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]hexanoic acid

C16H23FN2O5S — CID 110496366

IUPAC2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]hexanoic acid
SMILESCCCCC(NC(=O)C(CC)NS(=O)(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C16H23FN2O5S/c1-3-5-6-14(16(21)22)18-15(20)13(4-2)19-25(23,24)12-9-7-11(17)8-10-12/h7-10,13-14,19H,3-6H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyTVMMHPYEQFXZFD-UHFFFAOYSA-N
MW374.43 g/mol
LogP1.64
Rot. Bonds10

About 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]hexanoic acid

2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]hexanoic acid (PubChem CID 110496366) has the molecular formula C16H23FN2O5S and a molecular weight of 374.43 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]hexanoic acid
PubChem CID110496366
Molecular FormulaC16H23FN2O5S
Molecular Weight374.43 g/mol
Exact Mass374.13
IUPAC Name2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]hexanoic acid
SMILESCCCCC(NC(=O)C(CC)NS(=O)(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C16H23FN2O5S/c1-3-5-6-14(16(21)22)18-15(20)13(4-2)19-25(23,24)12-9-7-11(17)8-10-12/h7-10,13-14,19H,3-6H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyTVMMHPYEQFXZFD-UHFFFAOYSA-N
XLogP1.64
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenyl)sulfonylamino]pentanoic acid
CID 3745894
2-[(4-fluorophenyl)sulfonylamino]-N-(1-phenylethyl)butanamide
CID 110496340
N-(4-butylphenyl)-2-[(4-fluorophenyl)sulfonylamino]butanamide
CID 110499174
2-[[4-(dimethylamino)phenyl]sulfonylamino]hexanoic acid
CID 122070000
(2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]hexanoic acid
CID 104934769
(2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid
CID 124527713
2-[(4-fluorophenyl)sulfonylamino]pentanoate
CID 4282675
2-[(4-fluorophenyl)sulfonylamino]-N-(2-phenylethyl)butanamide
CID 110496326
(2S)-2-[[(2S)-4-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-oxobutanoyl]amino]hexanoic acid
CID 20649417
N-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)sulfonylamino]butanamide
CID 110499244
2-[[2-[(3,5-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]hexanoic acid
CID 20610235
2-[(4-fluorophenyl)sulfonylamino]-N,N-dipropylbutanamide
CID 110497943

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]hexanoic acid?
The IUPAC name of 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]hexanoic acid (CID 110496366) is 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]hexanoic acid.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]hexanoic acid?
The canonical SMILES for 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]hexanoic acid is CCCCC(NC(=O)C(CC)NS(=O)(=O)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]hexanoic acid?
The InChIKey is TVMMHPYEQFXZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O5S/c1-3-5-6-14(16(21)22)18-15(20)13(4-2)19-25(23,24)12-9-7-11(17)8-10-12/h7-10,13-14,19H,3-6H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]hexanoic acid?
2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]hexanoic acid has a molecular weight of 374.43 g/mol, XLogP of 1.64, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]hexanoic acid is sourced from PubChem (CID 110496366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).