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

C14H22N2O3S — CID 146043338

IUPACN-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NC[C@H]1CC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C14H22N2O3S/c1-9-14(10(2)19-16-9)20(17,18)15-8-12-7-6-11-4-3-5-13(11)12/h11-13,15H,3-8H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyBRNIBXHSAULVPP-XQQFMLRXSA-N
MW298.41 g/mol
LogP2.40
Rot. Bonds4

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

N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 146043338) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID146043338
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC NameN-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NC[C@H]1CC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C14H22N2O3S/c1-9-14(10(2)19-16-9)20(17,18)15-8-12-7-6-11-4-3-5-13(11)12/h11-13,15H,3-8H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyBRNIBXHSAULVPP-XQQFMLRXSA-N
XLogP2.40
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide with MolForge

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Related Compounds

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CID 94192827
3,5-dimethyl-N-[[(3S)-oxan-3-yl]methyl]-1,2-oxazole-4-sulfonamide
CID 94192826
N-[(3-hydroxycyclobutyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 66007194
3,5-dimethyl-N-[[(4R)-1-methyl-3,4-dihydro-2H-quinolin-4-yl]methyl]-1,2-oxazole-4-sulfonamide
CID 94640718
N-[2-(chloromethyl)cyclopentyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 106367635
3,5-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)-1,2-oxazole-4-sulfonamide
CID 42949928
N-[2-[cyclohexyl(methylsulfonyl)amino]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 113065877
(1S,3aS,6aS)-1-[(dimethylsulfamoylamino)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 146043161
N-(2-aminoethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide;hydrochloride
CID 119960057
N-(2-cyclopropyl-2-hydroxyethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 55172754
3,5-dimethyl-N-[(1-phenylpyrrolidin-2-yl)methyl]-1,2-oxazole-4-sulfonamide
CID 90619979

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of 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) is N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)NC[C@H]1CC[C@@H]2CCC[C@@H]21.
What is the InChIKey of N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is BRNIBXHSAULVPP-XQQFMLRXSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-9-14(10(2)19-16-9)20(17,18)15-8-12-7-6-11-4-3-5-13(11)12/h11-13,15H,3-8H2,1-2H3/t11-,12+,13-/m0/s1.
What are the key properties of N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 298.41 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 146043338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).