N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]pyrrolidine-1-sulfonamide

C12H22N2O2S — CID 70769862

IUPACN-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]pyrrolidine-1-sulfonamide
SMILESO=S(=O)(N[C@H]1CC[C@@H]2CCC[C@@H]21)N1CCCC1
InChIInChI=1S/C12H22N2O2S/c15-17(16,14-8-1-2-9-14)13-12-7-6-10-4-3-5-11(10)12/h10-13H,1-9H2/t10-,11-,12-/m0/s1
InChIKeyVQKXKDYNAUGYOU-SRVKXCTJSA-N
MW258.39 g/mol
LogP1.50
Rot. Bonds3

About N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]pyrrolidine-1-sulfonamide

N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]pyrrolidine-1-sulfonamide (PubChem CID 70769862) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]pyrrolidine-1-sulfonamide
PubChem CID70769862
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC NameN-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]pyrrolidine-1-sulfonamide
SMILESO=S(=O)(N[C@H]1CC[C@@H]2CCC[C@@H]21)N1CCCC1
InChIInChI=1S/C12H22N2O2S/c15-17(16,14-8-1-2-9-14)13-12-7-6-10-4-3-5-11(10)12/h10-13H,1-9H2/t10-,11-,12-/m0/s1
InChIKeyVQKXKDYNAUGYOU-SRVKXCTJSA-N
XLogP1.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclopropylpyrrolidine-1-sulfonamide
CID 60723889
N-cycloheptylpiperidine-1-sulfonamide
CID 110705910
N-[4-(methylamino)cyclohexyl]piperidine-1-sulfonamide
CID 43653532
N-pyrrolidin-3-ylazepane-1-sulfonamide;hydrochloride
CID 119966821
2-(piperidin-1-ylsulfonylamino)cyclopentane-1-carbothioamide
CID 62957475
3-(piperidin-1-ylsulfonylamino)cyclohexane-1-carboxylic acid
CID 63042575
N-(2-ethylcyclohexyl)azepane-1-sulfonamide
CID 47030327
N-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide
CID 98775179
N-[2-(aminomethyl)cyclohexyl]piperidine-1-sulfonamide;hydrochloride
CID 119986003
N-(3-aminocyclobutyl)piperidine-1-sulfonamide
CID 43597759
N-[(4S)-4-methoxypyrrolidin-3-yl]azepane-1-sulfonamide
CID 43597186
N-(2-methylpiperidin-3-yl)piperidine-1-sulfonamide;hydrochloride
CID 120726603

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]pyrrolidine-1-sulfonamide?
The IUPAC name of N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]pyrrolidine-1-sulfonamide (CID 70769862) is N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]pyrrolidine-1-sulfonamide?
The canonical SMILES for N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]pyrrolidine-1-sulfonamide is O=S(=O)(N[C@H]1CC[C@@H]2CCC[C@@H]21)N1CCCC1.
What is the InChIKey of N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]pyrrolidine-1-sulfonamide?
The InChIKey is VQKXKDYNAUGYOU-SRVKXCTJSA-N. The full InChI is InChI=1S/C12H22N2O2S/c15-17(16,14-8-1-2-9-14)13-12-7-6-10-4-3-5-11(10)12/h10-13H,1-9H2/t10-,11-,12-/m0/s1.
What are the key properties of N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]pyrrolidine-1-sulfonamide?
N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]pyrrolidine-1-sulfonamide has a molecular weight of 258.39 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 70769862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).