N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C16H23NO4S — CID 11880721

IUPACN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H23NO4S/c1-11-4-3-5-14(12(11)2)17-22(18,19)13-6-7-15-16(10-13)21-9-8-20-15/h6-7,10-12,14,17H,3-5,8-9H2,1-2H3/t11-,12-,14-/m1/s1
InChIKeyMNOXMJHPQSDMRM-YRGRVCCFSA-N
MW325.43 g/mol
LogP2.56
Rot. Bonds3

About N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 11880721) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID11880721
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H23NO4S/c1-11-4-3-5-14(12(11)2)17-22(18,19)13-6-7-15-16(10-13)21-9-8-20-15/h6-7,10-12,14,17H,3-5,8-9H2,1-2H3/t11-,12-,14-/m1/s1
InChIKeyMNOXMJHPQSDMRM-YRGRVCCFSA-N
XLogP2.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(3R,4S)-3-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 124516960
N-(2,3-dimethylcyclohexyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 126457773
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-methylbenzenesulfonamide
CID 7728447
4-bromo-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide
CID 11895768
N-[(3R,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 100871471
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 122560596
[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanoate
CID 129421473
[1-[(2,3-dimethylcyclohexyl)amino]-1-oxopropan-2-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanoate
CID 22108969
2-amino-N-(2,3-dimethylcyclohexyl)pyridine-4-sulfonamide
CID 55044375
3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]sulfamoyl]benzoate
CID 11916136
4-(difluoromethylsulfonyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide
CID 98672836
4-(difluoromethylsulfonyl)-N-(2,3-dimethylcyclohexyl)benzenesulfonamide
CID 42958006

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 11880721) is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is C[C@@H]1[C@H](C)CCC[C@H]1NS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is MNOXMJHPQSDMRM-YRGRVCCFSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-11-4-3-5-14(12(11)2)17-22(18,19)13-6-7-15-16(10-13)21-9-8-20-15/h6-7,10-12,14,17H,3-5,8-9H2,1-2H3/t11-,12-,14-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 325.43 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 11880721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).