4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)-3-methoxybutanoic acid

C11H13N3O5S2 — CID 103153446

IUPAC4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)-3-methoxybutanoic acid
SMILESCOC(CNS(=O)(=O)c1cccc2c1N=S=N2)CC(=O)O
InChIInChI=1S/C11H13N3O5S2/c1-19-7(5-10(15)16)6-12-21(17,18)9-4-2-3-8-11(9)14-20-13-8/h2-4,7,12H,5-6H2,1H3,(H,15,16)
InChIKeyPHUZWBYMUBZIMG-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.18
Rot. Bonds7

About 4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)-3-methoxybutanoic acid

4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)-3-methoxybutanoic acid (PubChem CID 103153446) has the molecular formula C11H13N3O5S2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)-3-methoxybutanoic acid
PubChem CID103153446
Molecular FormulaC11H13N3O5S2
Molecular Weight331.38 g/mol
Exact Mass331.03
IUPAC Name4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)-3-methoxybutanoic acid
SMILESCOC(CNS(=O)(=O)c1cccc2c1N=S=N2)CC(=O)O
InChIInChI=1S/C11H13N3O5S2/c1-19-7(5-10(15)16)6-12-21(17,18)9-4-2-3-8-11(9)14-20-13-8/h2-4,7,12H,5-6H2,1H3,(H,15,16)
InChIKeyPHUZWBYMUBZIMG-UHFFFAOYSA-N
XLogP1.18
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)-3-methoxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(3-bromo-2-methylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 113271905
N-[2-methyl-3-(methylamino)propyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 115302795
1-[(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid
CID 115450211
3-methoxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid
CID 103153533
4-[(4-bromo-2-chlorophenyl)sulfonylamino]-3-methoxybutanoic acid
CID 103153584
N-(3-bromo-2,2-dimethylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 113295109
N-[(E)-4-chlorobut-2-enyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 81429633
3-methoxy-4-(sulfamoylamino)butanoic acid
CID 103153567
3-methoxy-4-(methylsulfamoylamino)butanoic acid
CID 103153444
4-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-methoxybutanoic acid
CID 103153478
N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 104972614
3-methoxy-4-[4-(methylsulfamoyl)anilino]butanoic acid
CID 103153862

Frequently Asked Questions

What is the IUPAC name of 4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)-3-methoxybutanoic acid?
The IUPAC name of 4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)-3-methoxybutanoic acid (CID 103153446) is 4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)-3-methoxybutanoic acid.
What is the SMILES notation for 4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)-3-methoxybutanoic acid?
The canonical SMILES for 4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)-3-methoxybutanoic acid is COC(CNS(=O)(=O)c1cccc2c1N=S=N2)CC(=O)O.
What is the InChIKey of 4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)-3-methoxybutanoic acid?
The InChIKey is PHUZWBYMUBZIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S2/c1-19-7(5-10(15)16)6-12-21(17,18)9-4-2-3-8-11(9)14-20-13-8/h2-4,7,12H,5-6H2,1H3,(H,15,16).
What are the key properties of 4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)-3-methoxybutanoic acid?
4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)-3-methoxybutanoic acid has a molecular weight of 331.38 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)-3-methoxybutanoic acid is sourced from PubChem (CID 103153446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).