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

C11H11N3O4S2 — CID 115450211

IUPAC1-[(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNS(=O)(=O)c2cccc3c2N=S=N3)CC1
InChIInChI=1S/C11H11N3O4S2/c15-10(16)11(4-5-11)6-12-20(17,18)8-3-1-2-7-9(8)14-19-13-7/h1-3,12H,4-6H2,(H,15,16)
InChIKeyCNPKQOYFPHDROR-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.56
Rot. Bonds5

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

1-[(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 115450211) has the molecular formula C11H11N3O4S2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-[(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid
PubChem CID115450211
Molecular FormulaC11H11N3O4S2
Molecular Weight313.36 g/mol
Exact Mass313.02
IUPAC Name1-[(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNS(=O)(=O)c2cccc3c2N=S=N3)CC1
InChIInChI=1S/C11H11N3O4S2/c15-10(16)11(4-5-11)6-12-20(17,18)8-3-1-2-7-9(8)14-19-13-7/h1-3,12H,4-6H2,(H,15,16)
InChIKeyCNPKQOYFPHDROR-UHFFFAOYSA-N
XLogP1.56
TPSA108.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)-3-methoxybutanoic acid
CID 103153446
1-[[(2-cyanophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312082
1-[[(2-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311040
1-(benzenesulfonamidomethyl)cyclobutane-1-carboxylic acid
CID 113311051
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
1-[[(2,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312080
1-[(pyridin-3-ylsulfonylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309102
1-[[(2,5-dichlorothiophen-3-yl)sulfonylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433117
1-[(benzylsulfonylamino)methyl]cyclobutane-1-carboxylic acid
CID 115445364
1-[[(2,5-dimethylthiophen-3-yl)sulfonylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433168
1-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445428
3-[[(2-chlorofuran-3-yl)sulfonylamino]methyl]oxane-3-carboxylic acid
CID 167809062

Frequently Asked Questions

What is the IUPAC name of 1-[(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 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) is 1-[(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CNS(=O)(=O)c2cccc3c2N=S=N3)CC1.
What is the InChIKey of 1-[(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is CNPKQOYFPHDROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S2/c15-10(16)11(4-5-11)6-12-20(17,18)8-3-1-2-7-9(8)14-19-13-7/h1-3,12H,4-6H2,(H,15,16).
What are the key properties of 1-[(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid?
1-[(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115450211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).