N-[(3-bromocyclobutyl)methyl]-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide

C12H14BrN3O2S2 — CID 80673787

IUPACN-[(3-bromocyclobutyl)methyl]-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
SMILESCN(CC1CC(Br)C1)S(=O)(=O)c1cccc2c1N=S=N2
InChIInChI=1S/C12H14BrN3O2S2/c1-16(7-8-5-9(13)6-8)20(17,18)11-4-2-3-10-12(11)15-19-14-10/h2-4,8-9H,5-7H2,1H3
InChIKeyHWZTWKZMDWMRHU-UHFFFAOYSA-N
MW376.30 g/mol
LogP3.21
Rot. Bonds4

About N-[(3-bromocyclobutyl)methyl]-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide

N-[(3-bromocyclobutyl)methyl]-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (PubChem CID 80673787) has the molecular formula C12H14BrN3O2S2 and a molecular weight of 376.30 g/mol. Its IUPAC name is N-[(3-bromocyclobutyl)methyl]-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3-bromocyclobutyl)methyl]-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
PubChem CID80673787
Molecular FormulaC12H14BrN3O2S2
Molecular Weight376.30 g/mol
Exact Mass374.97
IUPAC NameN-[(3-bromocyclobutyl)methyl]-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
SMILESCN(CC1CC(Br)C1)S(=O)(=O)c1cccc2c1N=S=N2
InChIInChI=1S/C12H14BrN3O2S2/c1-16(7-8-5-9(13)6-8)20(17,18)11-4-2-3-10-12(11)15-19-14-10/h2-4,8-9H,5-7H2,1H3
InChIKeyHWZTWKZMDWMRHU-UHFFFAOYSA-N
XLogP3.21
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclobutyl)methyl]-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The IUPAC name of N-[(3-bromocyclobutyl)methyl]-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (CID 80673787) is N-[(3-bromocyclobutyl)methyl]-N-methyl-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-[(3-bromocyclobutyl)methyl]-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The canonical SMILES for N-[(3-bromocyclobutyl)methyl]-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is CN(CC1CC(Br)C1)S(=O)(=O)c1cccc2c1N=S=N2.
What is the InChIKey of N-[(3-bromocyclobutyl)methyl]-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The InChIKey is HWZTWKZMDWMRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S2/c1-16(7-8-5-9(13)6-8)20(17,18)11-4-2-3-10-12(11)15-19-14-10/h2-4,8-9H,5-7H2,1H3.
What are the key properties of N-[(3-bromocyclobutyl)methyl]-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
N-[(3-bromocyclobutyl)methyl]-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide has a molecular weight of 376.30 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclobutyl)methyl]-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is sourced from PubChem (CID 80673787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).