N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-(4-methoxyphenyl)benzenesulfonamide

C21H25NO5S — CID 124760329

IUPACN-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3CC[C@@H]4OCCO[C@H]4C3)cc2)cc1
InChIInChI=1S/C21H25NO5S/c1-25-18-7-2-15(3-8-18)16-4-9-19(10-5-16)28(23,24)22-17-6-11-20-21(14-17)27-13-12-26-20/h2-5,7-10,17,20-22H,6,11-14H2,1H3/t17-,20+,21+/m1/s1
InChIKeyLNVOSFOGWTVDEG-QMMLZNLJSA-N
MW403.50 g/mol
LogP2.98
Rot. Bonds5

About N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-(4-methoxyphenyl)benzenesulfonamide

N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 124760329) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-(4-methoxyphenyl)benzenesulfonamide
PubChem CID124760329
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC NameN-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3CC[C@@H]4OCCO[C@H]4C3)cc2)cc1
InChIInChI=1S/C21H25NO5S/c1-25-18-7-2-15(3-8-18)16-4-9-19(10-5-16)28(23,24)22-17-6-11-20-21(14-17)27-13-12-26-20/h2-5,7-10,17,20-22H,6,11-14H2,1H3/t17-,20+,21+/m1/s1
InChIKeyLNVOSFOGWTVDEG-QMMLZNLJSA-N
XLogP2.98
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-(4-methoxyphenyl)benzenesulfonamide with MolForge

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Related Compounds

4-[(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 60808728
4-methoxy-N-[(1S,2S)-2-[(4-methoxyphenyl)sulfonylamino]cyclohexyl]benzenesulfonamide
CID 101075407
4-methoxy-N-[4-(trifluoromethylsulfanyl)cycloheptyl]benzenesulfonamide
CID 166443339
N-cyclopropyl-4-phenylbenzenesulfonamide
CID 110757630
4-methoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964408
3-[(4-methoxyphenyl)sulfonylamino]azetidine-1-carboxamide
CID 146023038
N-[4-(2,4-dihydroxyphenyl)cyclohexyl]-4-methoxybenzenesulfonamide
CID 10199598
N-[4-(cyclopropylamino)phenyl]-4-methoxybenzenesulfonamide
CID 112980023
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methoxybenzenesulfonamide
CID 50823745
4-(2-methoxyethoxy)-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114545150
N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-phenylmethanesulfonamide
CID 124877063
N-[(4S)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 167480932

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-(4-methoxyphenyl)benzenesulfonamide (CID 124760329) is N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-(4-methoxyphenyl)benzenesulfonamide is COc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3CC[C@@H]4OCCO[C@H]4C3)cc2)cc1.
What is the InChIKey of N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is LNVOSFOGWTVDEG-QMMLZNLJSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-25-18-7-2-15(3-8-18)16-4-9-19(10-5-16)28(23,24)22-17-6-11-20-21(14-17)27-13-12-26-20/h2-5,7-10,17,20-22H,6,11-14H2,1H3/t17-,20+,21+/m1/s1.
What are the key properties of N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-(4-methoxyphenyl)benzenesulfonamide?
N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 403.50 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 124760329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).