2-[[5-[2-(ethylsulfonylamino)ethyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid

C13H22N2O6S3 — CID 122067981

IUPAC2-[[5-[2-(ethylsulfonylamino)ethyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCCS(=O)(=O)NCCc1ccc(S(=O)(=O)NC(C(=O)O)C(C)C)s1
InChIInChI=1S/C13H22N2O6S3/c1-4-23(18,19)14-8-7-10-5-6-11(22-10)24(20,21)15-12(9(2)3)13(16)17/h5-6,9,12,14-15H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyNPNHYEFWKHVKMX-UHFFFAOYSA-N
MW398.53 g/mol
LogP0.62
Rot. Bonds10

About 2-[[5-[2-(ethylsulfonylamino)ethyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid

2-[[5-[2-(ethylsulfonylamino)ethyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 122067981) has the molecular formula C13H22N2O6S3 and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-[[5-[2-(ethylsulfonylamino)ethyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-[2-(ethylsulfonylamino)ethyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID122067981
Molecular FormulaC13H22N2O6S3
Molecular Weight398.53 g/mol
Exact Mass398.06
IUPAC Name2-[[5-[2-(ethylsulfonylamino)ethyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCCS(=O)(=O)NCCc1ccc(S(=O)(=O)NC(C(=O)O)C(C)C)s1
InChIInChI=1S/C13H22N2O6S3/c1-4-23(18,19)14-8-7-10-5-6-11(22-10)24(20,21)15-12(9(2)3)13(16)17/h5-6,9,12,14-15H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyNPNHYEFWKHVKMX-UHFFFAOYSA-N
XLogP0.62
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-ethylthiophen-2-yl)sulfonylamino]-3-hydroxybutanoic acid
CID 61072333
(2R)-3-methyl-2-[(5-methylthiophen-2-yl)sulfonylamino]butanoic acid
CID 42255745
2-[(5-ethylthiophen-2-yl)sulfonylamino]-3-methylpentanoic acid
CID 61063154
5-[2-(ethylamino)ethyl]-N-(2-methylpentan-3-yl)thiophene-2-sulfonamide
CID 106018814
2-[(4,5-dimethylthiophen-2-yl)sulfonylamino]-3-methylbutanoic acid
CID 122067984
(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid
CID 11796352
(2S)-2-[(5-ethylthiophen-2-yl)sulfonylamino]-4-methylpentanoic acid
CID 61454349
(2R)-2-[(5-ethylthiophen-2-yl)sulfonylamino]-4-methylpentanoic acid
CID 78975611
2-[(5-ethylthiophen-2-yl)sulfonylamino]pentanoic acid
CID 54947261
4-amino-2-[(5-ethylthiophen-2-yl)sulfonylamino]-4-oxobutanoic acid
CID 61072627
2-[(5-ethylthiophen-2-yl)sulfonylamino]-4-hydroxybutanoic acid
CID 54947368
5-ethyl-N-propan-2-ylthiophene-2-sulfonamide
CID 61059652

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(ethylsulfonylamino)ethyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[5-[2-(ethylsulfonylamino)ethyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid (CID 122067981) is 2-[[5-[2-(ethylsulfonylamino)ethyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[5-[2-(ethylsulfonylamino)ethyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[5-[2-(ethylsulfonylamino)ethyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid is CCS(=O)(=O)NCCc1ccc(S(=O)(=O)NC(C(=O)O)C(C)C)s1.
What is the InChIKey of 2-[[5-[2-(ethylsulfonylamino)ethyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is NPNHYEFWKHVKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O6S3/c1-4-23(18,19)14-8-7-10-5-6-11(22-10)24(20,21)15-12(9(2)3)13(16)17/h5-6,9,12,14-15H,4,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[[5-[2-(ethylsulfonylamino)ethyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid?
2-[[5-[2-(ethylsulfonylamino)ethyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 398.53 g/mol, XLogP of 0.62, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(ethylsulfonylamino)ethyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 122067981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).