N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-methylsulfonylbenzamide

C17H23NO4S — CID 134712002

IUPACN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-methylsulfonylbenzamide
SMILESCN(C(=O)c1cccc(S(C)(=O)=O)c1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C17H23NO4S/c1-18(14-6-12-8-15(19)9-13(12)7-14)17(20)11-4-3-5-16(10-11)23(2,21)22/h3-5,10,12-15,19H,6-9H2,1-2H3/t12-,13+,14?,15?
InChIKeyCDDDLXGPJILLTJ-DGKWVBSXSA-N
MW337.44 g/mol
LogP1.71
Rot. Bonds3

About N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-methylsulfonylbenzamide

N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-methylsulfonylbenzamide (PubChem CID 134712002) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-methylsulfonylbenzamide
PubChem CID134712002
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC NameN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-methylsulfonylbenzamide
SMILESCN(C(=O)c1cccc(S(C)(=O)=O)c1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C17H23NO4S/c1-18(14-6-12-8-15(19)9-13(12)7-14)17(20)11-4-3-5-16(10-11)23(2,21)22/h3-5,10,12-15,19H,6-9H2,1-2H3/t12-,13+,14?,15?
InChIKeyCDDDLXGPJILLTJ-DGKWVBSXSA-N
XLogP1.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 134706957
N-cyclopropyl-N-methyl-3-sulfamoylbenzamide
CID 43265275
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N-methylbenzamide
CID 134702857
2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid
CID 16777539
3-[cyclohexyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 110823497
N-cyclopentyl-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17465764
2-[cyclopropyl-(3-methylsulfonylbenzoyl)amino]propanoic acid
CID 119202183
N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylnaphthalene-1-carboxamide
CID 134706743
(3-methylsulfonylbenzoyl)azanium
CID 163693398
N-cyclooctyl-N-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 60610211
N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-methylsulfonylbenzamide
CID 113476671
N-(3-aminophenyl)-N-methyl-3-methylsulfonylbenzamide
CID 61297490

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-methylsulfonylbenzamide?
The IUPAC name of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-methylsulfonylbenzamide (CID 134712002) is N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-methylsulfonylbenzamide?
The canonical SMILES for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-methylsulfonylbenzamide is CN(C(=O)c1cccc(S(C)(=O)=O)c1)C1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-methylsulfonylbenzamide?
The InChIKey is CDDDLXGPJILLTJ-DGKWVBSXSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-18(14-6-12-8-15(19)9-13(12)7-14)17(20)11-4-3-5-16(10-11)23(2,21)22/h3-5,10,12-15,19H,6-9H2,1-2H3/t12-,13+,14?,15?.
What are the key properties of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-methylsulfonylbenzamide?
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-methylsulfonylbenzamide has a molecular weight of 337.44 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-methylsulfonylbenzamide is sourced from PubChem (CID 134712002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).