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

C13H16BrN3O2S2 — CID 114295341

IUPACN-[[2-(bromomethyl)cyclopentyl]methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
SMILESO=S(=O)(NCC1CCCC1CBr)c1cccc2c1N=S=N2
InChIInChI=1S/C13H16BrN3O2S2/c14-7-9-3-1-4-10(9)8-15-21(18,19)12-6-2-5-11-13(12)17-20-16-11/h2,5-6,9-10,15H,1,3-4,7-8H2
InChIKeyLNVMKUDQKYIWTP-UHFFFAOYSA-N
MW390.33 g/mol
LogP3.50
Rot. Bonds5

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

N-[[2-(bromomethyl)cyclopentyl]methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (PubChem CID 114295341) has the molecular formula C13H16BrN3O2S2 and a molecular weight of 390.33 g/mol. Its IUPAC name is N-[[2-(bromomethyl)cyclopentyl]methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide.

Molecular Properties

Compound NameN-[[2-(bromomethyl)cyclopentyl]methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
PubChem CID114295341
Molecular FormulaC13H16BrN3O2S2
Molecular Weight390.33 g/mol
Exact Mass388.99
IUPAC NameN-[[2-(bromomethyl)cyclopentyl]methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
SMILESO=S(=O)(NCC1CCCC1CBr)c1cccc2c1N=S=N2
InChIInChI=1S/C13H16BrN3O2S2/c14-7-9-3-1-4-10(9)8-15-21(18,19)12-6-2-5-11-13(12)17-20-16-11/h2,5-6,9-10,15H,1,3-4,7-8H2
InChIKeyLNVMKUDQKYIWTP-UHFFFAOYSA-N
XLogP3.50
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-cyclopentyloxy-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 83228674
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-[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-[[2-(bromomethyl)cyclohexyl]methyl]thiophene-2-sulfonamide
CID 114295389
3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]benzenesulfonamide
CID 114295394
N-(4-iodobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 106846635
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-(bromomethyl)cyclohexyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 114295432
N-[[2-(bromomethyl)cyclopentyl]methyl]-5-ethylthiophene-2-sulfonamide
CID 113271283
N-[[2-(bromomethyl)cyclohexyl]methyl]-4-fluoro-2-methylbenzenesulfonamide
CID 114295478
N-[[2-(bromomethyl)cyclohexyl]methyl]-2-methyl-1H-imidazole-5-sulfonamide
CID 113271323

Frequently Asked Questions

What is the IUPAC name of N-[[2-(bromomethyl)cyclopentyl]methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The IUPAC name of N-[[2-(bromomethyl)cyclopentyl]methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (CID 114295341) is N-[[2-(bromomethyl)cyclopentyl]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-[[2-(bromomethyl)cyclopentyl]methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The canonical SMILES for N-[[2-(bromomethyl)cyclopentyl]methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is O=S(=O)(NCC1CCCC1CBr)c1cccc2c1N=S=N2.
What is the InChIKey of N-[[2-(bromomethyl)cyclopentyl]methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The InChIKey is LNVMKUDQKYIWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S2/c14-7-9-3-1-4-10(9)8-15-21(18,19)12-6-2-5-11-13(12)17-20-16-11/h2,5-6,9-10,15H,1,3-4,7-8H2.
What are the key properties of N-[[2-(bromomethyl)cyclopentyl]methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
N-[[2-(bromomethyl)cyclopentyl]methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide has a molecular weight of 390.33 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(bromomethyl)cyclopentyl]methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is sourced from PubChem (CID 114295341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).