(1S,3aS,6aS)-1-[(dimethylsulfamoylamino)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene

C11H22N2O2S — CID 146043161

IUPAC(1S,3aS,6aS)-1-[(dimethylsulfamoylamino)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCN(C)S(=O)(=O)NC[C@H]1CC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C11H22N2O2S/c1-13(2)16(14,15)12-8-10-7-6-9-4-3-5-11(9)10/h9-12H,3-8H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyBQISTMXHOAOVKE-AXFHLTTASA-N
MW246.38 g/mol
LogP1.21
Rot. Bonds4

About (1S,3aS,6aS)-1-[(dimethylsulfamoylamino)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene

(1S,3aS,6aS)-1-[(dimethylsulfamoylamino)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 146043161) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is (1S,3aS,6aS)-1-[(dimethylsulfamoylamino)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name(1S,3aS,6aS)-1-[(dimethylsulfamoylamino)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID146043161
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name(1S,3aS,6aS)-1-[(dimethylsulfamoylamino)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCN(C)S(=O)(=O)NC[C@H]1CC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C11H22N2O2S/c1-13(2)16(14,15)12-8-10-7-6-9-4-3-5-11(9)10/h9-12H,3-8H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyBQISTMXHOAOVKE-AXFHLTTASA-N
XLogP1.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,3aS,6aS)-1-[(dimethylsulfamoylamino)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene with MolForge

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Related Compounds

N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 146043338
1-(2-cyclohexylcyclopentyl)-N-methylmethanamine
CID 81033950
1-(2-cyclohexylcyclobutyl)-N-methylmethanamine
CID 81017372
1-(2-cyclohexylcycloheptyl)-N-methylmethanamine
CID 81025955
4-[(dimethylsulfamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 79526211
3-[(dimethylsulfamoylamino)methyl]-2-(4-methylphenyl)oxane
CID 71992982
N-[(2-cyclopropylcyclopentyl)methyl]propan-1-amine
CID 81033857
(3S,4S)-3-[(dimethylsulfamoylamino)methyl]-4-hydroxy-8-oxaspiro[4.5]decane
CID 124850646
1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethanamine;hydrochloride
CID 170922777
trans-(1S,2S)-1-hydroxy-2-[[[methyl(propyl)sulfamoyl]amino]methyl]cyclopentane
CID 97244865
1-cyclobutyl-2-ethylcyclobutane
CID 123211451
1-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methane;propane
CID 143787282

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aS)-1-[(dimethylsulfamoylamino)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of (1S,3aS,6aS)-1-[(dimethylsulfamoylamino)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 146043161) is (1S,3aS,6aS)-1-[(dimethylsulfamoylamino)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for (1S,3aS,6aS)-1-[(dimethylsulfamoylamino)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for (1S,3aS,6aS)-1-[(dimethylsulfamoylamino)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene is CN(C)S(=O)(=O)NC[C@H]1CC[C@@H]2CCC[C@@H]21.
What is the InChIKey of (1S,3aS,6aS)-1-[(dimethylsulfamoylamino)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is BQISTMXHOAOVKE-AXFHLTTASA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-13(2)16(14,15)12-8-10-7-6-9-4-3-5-11(9)10/h9-12H,3-8H2,1-2H3/t9-,10+,11-/m0/s1.
What are the key properties of (1S,3aS,6aS)-1-[(dimethylsulfamoylamino)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene?
(1S,3aS,6aS)-1-[(dimethylsulfamoylamino)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 246.38 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aS)-1-[(dimethylsulfamoylamino)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 146043161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).