N-(4-iodobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide

C10H12IN3O2S2 — CID 106846635

IUPACN-(4-iodobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
SMILESO=S(=O)(NCCCCI)c1cccc2c1N=S=N2
InChIInChI=1S/C10H12IN3O2S2/c11-6-1-2-7-12-18(15,16)9-5-3-4-8-10(9)14-17-13-8/h3-5,12H,1-2,6-7H2
InChIKeyOQSCMORHCNNVJG-UHFFFAOYSA-N
MW397.26 g/mol
LogP2.91
Rot. Bonds6

About N-(4-iodobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide

N-(4-iodobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (PubChem CID 106846635) has the molecular formula C10H12IN3O2S2 and a molecular weight of 397.26 g/mol. Its IUPAC name is N-(4-iodobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide.

Molecular Properties

Compound NameN-(4-iodobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
PubChem CID106846635
Molecular FormulaC10H12IN3O2S2
Molecular Weight397.26 g/mol
Exact Mass396.94
IUPAC NameN-(4-iodobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
SMILESO=S(=O)(NCCCCI)c1cccc2c1N=S=N2
InChIInChI=1S/C10H12IN3O2S2/c11-6-1-2-7-12-18(15,16)9-5-3-4-8-10(9)14-17-13-8/h3-5,12H,1-2,6-7H2
InChIKeyOQSCMORHCNNVJG-UHFFFAOYSA-N
XLogP2.91
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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
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
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
2-chloro-N-(6-iodohexyl)benzenesulfonamide
CID 114008764
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
N-(4-iodobutyl)benzenesulfonamide
CID 106846581
4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)-3-methoxybutanoic acid
CID 103153446
N-(3-iodopropyl)-2-methylbenzenesulfonamide
CID 114504608
N-[1-bromo-2-(bromomethyl)butan-2-yl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 107868251
N-(1-chloro-3-methylpentan-3-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 106170260

Frequently Asked Questions

What is the IUPAC name of N-(4-iodobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The IUPAC name of N-(4-iodobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (CID 106846635) is N-(4-iodobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide.
What is the SMILES notation for N-(4-iodobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The canonical SMILES for N-(4-iodobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is O=S(=O)(NCCCCI)c1cccc2c1N=S=N2.
What is the InChIKey of N-(4-iodobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The InChIKey is OQSCMORHCNNVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12IN3O2S2/c11-6-1-2-7-12-18(15,16)9-5-3-4-8-10(9)14-17-13-8/h3-5,12H,1-2,6-7H2.
What are the key properties of N-(4-iodobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
N-(4-iodobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide has a molecular weight of 397.26 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is sourced from PubChem (CID 106846635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).