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

C12H16N4O2S2 — CID 104972614

IUPACN-[2-[(2S)-pyrrolidin-2-yl]ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
SMILESO=S(=O)(NCC[C@@H]1CCCN1)c1cccc2c1N=S=N2
InChIInChI=1S/C12H16N4O2S2/c17-20(18,14-8-6-9-3-2-7-13-9)11-5-1-4-10-12(11)16-19-15-10/h1,4-5,9,13-14H,2-3,6-8H2/t9-/m0/s1
InChIKeyVNXGBNXBYMDHAN-VIFPVBQESA-N
MW312.42 g/mol
LogP1.83
Rot. Bonds5

About 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

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 (PubChem CID 104972614) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-[(2S)-pyrrolidin-2-yl]ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
PubChem CID104972614
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC NameN-[2-[(2S)-pyrrolidin-2-yl]ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
SMILESO=S(=O)(NCC[C@@H]1CCCN1)c1cccc2c1N=S=N2
InChIInChI=1S/C12H16N4O2S2/c17-20(18,14-8-6-9-3-2-7-13-9)11-5-1-4-10-12(11)16-19-15-10/h1,4-5,9,13-14H,2-3,6-8H2/t9-/m0/s1
InChIKeyVNXGBNXBYMDHAN-VIFPVBQESA-N
XLogP1.83
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-methoxy-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972561
2,6-dichloro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723410
N-ethyl-N-(pyrrolidin-2-ylmethyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 106608086
N-(2-pyrrolidin-2-ylethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 114794123
N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 104972664
3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794131
N-(4-iodobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 106846635
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
5-fluoro-2-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723547
3,4-dichloro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723468
2,5-dichloro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972576
2,4-difluoro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972390

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)(NCC[C@@H]1CCCN1)c1cccc2c1N=S=N2.
What is the InChIKey of 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?
The InChIKey is VNXGBNXBYMDHAN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N4O2S2/c17-20(18,14-8-6-9-3-2-7-13-9)11-5-1-4-10-12(11)16-19-15-10/h1,4-5,9,13-14H,2-3,6-8H2/t9-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 312.42 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 104972614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).