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

C11H14N4O3S2 — CID 43597245

IUPACN-[(4S)-4-methoxypyrrolidin-3-yl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
SMILESCO[C@H]1CNCC1NS(=O)(=O)c1cccc2c1N=S=N2
InChIInChI=1S/C11H14N4O3S2/c1-18-9-6-12-5-8(9)15-20(16,17)10-4-2-3-7-11(10)14-19-13-7/h2-4,8-9,12,15H,5-6H2,1H3/t8?,9-/m0/s1
InChIKeyXTDJXOBLILTRDL-GKAPJAKFSA-N
MW314.39 g/mol
LogP0.68
Rot. Bonds4

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

N-[(4S)-4-methoxypyrrolidin-3-yl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (PubChem CID 43597245) has the molecular formula C11H14N4O3S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[(4S)-4-methoxypyrrolidin-3-yl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide.

Molecular Properties

Compound NameN-[(4S)-4-methoxypyrrolidin-3-yl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
PubChem CID43597245
Molecular FormulaC11H14N4O3S2
Molecular Weight314.39 g/mol
Exact Mass314.05
IUPAC NameN-[(4S)-4-methoxypyrrolidin-3-yl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
SMILESCO[C@H]1CNCC1NS(=O)(=O)c1cccc2c1N=S=N2
InChIInChI=1S/C11H14N4O3S2/c1-18-9-6-12-5-8(9)15-20(16,17)10-4-2-3-7-11(10)14-19-13-7/h2-4,8-9,12,15H,5-6H2,1H3/t8?,9-/m0/s1
InChIKeyXTDJXOBLILTRDL-GKAPJAKFSA-N
XLogP0.68
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-methoxypyrrolidin-3-yl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The IUPAC name of N-[(4S)-4-methoxypyrrolidin-3-yl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (CID 43597245) is N-[(4S)-4-methoxypyrrolidin-3-yl]-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-[(4S)-4-methoxypyrrolidin-3-yl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The canonical SMILES for N-[(4S)-4-methoxypyrrolidin-3-yl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is CO[C@H]1CNCC1NS(=O)(=O)c1cccc2c1N=S=N2.
What is the InChIKey of N-[(4S)-4-methoxypyrrolidin-3-yl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The InChIKey is XTDJXOBLILTRDL-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H14N4O3S2/c1-18-9-6-12-5-8(9)15-20(16,17)10-4-2-3-7-11(10)14-19-13-7/h2-4,8-9,12,15H,5-6H2,1H3/t8?,9-/m0/s1.
What are the key properties of N-[(4S)-4-methoxypyrrolidin-3-yl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
N-[(4S)-4-methoxypyrrolidin-3-yl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide has a molecular weight of 314.39 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-methoxypyrrolidin-3-yl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is sourced from PubChem (CID 43597245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).