2-[[2-[(3,5-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]hexanoic acid

C21H24Cl2N2O5S — CID 20610235

IUPAC2-[[2-[(3,5-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C21H24Cl2N2O5S/c1-2-3-9-18(21(27)28)24-20(26)19(10-14-7-5-4-6-8-14)25-31(29,30)17-12-15(22)11-16(23)13-17/h4-8,11-13,18-19,25H,2-3,9-10H2,1H3,(H,24,26)(H,27,28)
InChIKeyWVADVCMDSJNDKV-UHFFFAOYSA-N
MW487.41 g/mol
LogP3.64
Rot. Bonds11

About 2-[[2-[(3,5-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]hexanoic acid

2-[[2-[(3,5-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 20610235) has the molecular formula C21H24Cl2N2O5S and a molecular weight of 487.41 g/mol. Its IUPAC name is 2-[[2-[(3,5-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[2-[(3,5-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]hexanoic acid
PubChem CID20610235
Molecular FormulaC21H24Cl2N2O5S
Molecular Weight487.41 g/mol
Exact Mass486.08
IUPAC Name2-[[2-[(3,5-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C21H24Cl2N2O5S/c1-2-3-9-18(21(27)28)24-20(26)19(10-14-7-5-4-6-8-14)25-31(29,30)17-12-15(22)11-16(23)13-17/h4-8,11-13,18-19,25H,2-3,9-10H2,1H3,(H,24,26)(H,27,28)
InChIKeyWVADVCMDSJNDKV-UHFFFAOYSA-N
XLogP3.64
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)sulfonylamino]hexanoic acid
CID 43386716
(2S)-2-[[(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 20649433
(2R)-2-[(3,5-dichlorophenyl)sulfonylamino]pentanoic acid
CID 93252465
(2S)-N-butyl-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40601003
(2R)-2-[(4-chlorophenyl)sulfonylamino]-N-ethyl-3-phenylpropanamide
CID 41374224
(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-propylpropanamide
CID 7030623
2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]hexanoic acid
CID 110496366
(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-[(1S)-1-phenylethyl]propanamide
CID 41374254
N-(3,5-dichlorophenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891475
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]-3-phenylpropanamide
CID 30144926
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]-3-phenylpropanamide
CID 30144919
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,5-dichlorophenyl)-3-phenylpropanamide
CID 94863229

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3,5-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]hexanoic acid?
The IUPAC name of 2-[[2-[(3,5-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]hexanoic acid (CID 20610235) is 2-[[2-[(3,5-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[2-[(3,5-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]hexanoic acid?
The canonical SMILES for 2-[[2-[(3,5-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]hexanoic acid is CCCCC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[2-[(3,5-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]hexanoic acid?
The InChIKey is WVADVCMDSJNDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O5S/c1-2-3-9-18(21(27)28)24-20(26)19(10-14-7-5-4-6-8-14)25-31(29,30)17-12-15(22)11-16(23)13-17/h4-8,11-13,18-19,25H,2-3,9-10H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 2-[[2-[(3,5-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]hexanoic acid?
2-[[2-[(3,5-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 487.41 g/mol, XLogP of 3.64, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3,5-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 20610235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).