N-[(1S,3S,4R,5R)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide

C15H21NO5S — CID 45100933

IUPACN-[(1S,3S,4R,5R)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide
SMILESCCO[C@H]1[C@@H]2OC[C@H](C[C@@H]1NS(=O)(=O)c1ccc(C)cc1)O2
InChIInChI=1S/C15H21NO5S/c1-3-19-14-13(8-11-9-20-15(14)21-11)16-22(17,18)12-6-4-10(2)5-7-12/h4-7,11,13-16H,3,8-9H2,1-2H3/t11-,13-,14+,15+/m0/s1
InChIKeyNNKHTOLZWPBFMC-SPWCGHHHSA-N
MW327.40 g/mol
LogP1.19
Rot. Bonds5

About N-[(1S,3S,4R,5R)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide

N-[(1S,3S,4R,5R)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 45100933) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is N-[(1S,3S,4R,5R)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,3S,4R,5R)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide
PubChem CID45100933
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC NameN-[(1S,3S,4R,5R)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide
SMILESCCO[C@H]1[C@@H]2OC[C@H](C[C@@H]1NS(=O)(=O)c1ccc(C)cc1)O2
InChIInChI=1S/C15H21NO5S/c1-3-19-14-13(8-11-9-20-15(14)21-11)16-22(17,18)12-6-4-10(2)5-7-12/h4-7,11,13-16H,3,8-9H2,1-2H3/t11-,13-,14+,15+/m0/s1
InChIKeyNNKHTOLZWPBFMC-SPWCGHHHSA-N
XLogP1.19
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S,3S,4R,5R)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S,3R,4S,5R)-3-azido-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-methylbenzenesulfonamide
CID 45100745
N-[(1S,2R,3S,4S,5R)-3-bromo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide
CID 10863612
N-[(1S,2S)-2-fluorocyclopropyl]-4-methylbenzenesulfonamide
CID 7154370
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide
CID 11878164
2-[[(3R,3aR,6R,6aR)-3-[(4-methylphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide
CID 162847225
4-methyl-N-[(1R,2R)-2-prop-2-enoxycyclohexyl]benzenesulfonamide
CID 12032379
4-methyl-N-(2-prop-2-enoxycyclohexyl)benzenesulfonamide
CID 51355790
4-bromo-N-(3-ethoxycyclobutyl)benzenesulfonamide
CID 102609509
4-methyl-N-[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide
CID 10398836
N-[(1S,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-4-nitrobenzenesulfonamide
CID 124856433
4-methyl-N-[(1R)-1-[(2R)-oxiran-2-yl]propyl]benzenesulfonamide
CID 89212205
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-4-methylbenzenesulfonamide
CID 5247563

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S,4R,5R)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,3S,4R,5R)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide (CID 45100933) is N-[(1S,3S,4R,5R)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,3S,4R,5R)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,3S,4R,5R)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide is CCO[C@H]1[C@@H]2OC[C@H](C[C@@H]1NS(=O)(=O)c1ccc(C)cc1)O2.
What is the InChIKey of N-[(1S,3S,4R,5R)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is NNKHTOLZWPBFMC-SPWCGHHHSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-3-19-14-13(8-11-9-20-15(14)21-11)16-22(17,18)12-6-4-10(2)5-7-12/h4-7,11,13-16H,3,8-9H2,1-2H3/t11-,13-,14+,15+/m0/s1.
What are the key properties of N-[(1S,3S,4R,5R)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide?
N-[(1S,3S,4R,5R)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 327.40 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S,4R,5R)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 45100933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).