N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane

C20H23F2NO6S2 — CID 159389116

IUPACN-[2-(difluoromethoxy)phenyl]-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
SMILESCOc1ccc(S(=O)(=O)C[C@H]2CCOC2)cc1C(=O)Nc1ccccc1OC(F)F.S
InChIInChI=1S/C20H21F2NO6S.H2S/c1-27-17-7-6-14(30(25,26)12-13-8-9-28-11-13)10-15(17)19(24)23-16-4-2-3-5-18(16)29-20(21)22;/h2-7,10,13,20H,8-9,11-12H2,1H3,(H,23,24);1H2/t13-;/m0./s1
InChIKeyLLWQBPGFYAJVII-ZOWNYOTGSA-N
MW475.54 g/mol
LogP3.47
Rot. Bonds8

About N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane

N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane (PubChem CID 159389116) has the molecular formula C20H23F2NO6S2 and a molecular weight of 475.54 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)phenyl]-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
PubChem CID159389116
Molecular FormulaC20H23F2NO6S2
Molecular Weight475.54 g/mol
Exact Mass475.09
IUPAC NameN-[2-(difluoromethoxy)phenyl]-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
SMILESCOc1ccc(S(=O)(=O)C[C@H]2CCOC2)cc1C(=O)Nc1ccccc1OC(F)F.S
InChIInChI=1S/C20H21F2NO6S.H2S/c1-27-17-7-6-14(30(25,26)12-13-8-9-28-11-13)10-15(17)19(24)23-16-4-2-3-5-18(16)29-20(21)22;/h2-7,10,13,20H,8-9,11-12H2,1H3,(H,23,24);1H2/t13-;/m0./s1
InChIKeyLLWQBPGFYAJVII-ZOWNYOTGSA-N
XLogP3.47
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide
CID 159692994
2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]-N-(2,4,5-trifluorophenyl)benzamide
CID 161284309
N-(2-chloro-5-fluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 161079609
N-(5-chloro-2,4-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 159296553
2-methoxy-N-(4-methylphenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 158668141
N-(3-cyanophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 159506018
N-(3,5-difluoro-2-pyridinyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide
CID 161411406
N-[2-(difluoromethoxy)phenyl]-5-fluoro-2-methoxybenzamide
CID 31079743
N-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;N-(5-fluoro-4-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 161084195
N-(2-fluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]sulfamoyl]benzamide
CID 146256155
N-[2-(difluoromethoxy)phenyl]-2,4,5-trimethoxybenzamide
CID 17394633
methyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate
CID 161200499

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane?
The IUPAC name of N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane (CID 159389116) is N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane.
What is the SMILES notation for N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane?
The canonical SMILES for N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane is COc1ccc(S(=O)(=O)C[C@H]2CCOC2)cc1C(=O)Nc1ccccc1OC(F)F.S.
What is the InChIKey of N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane?
The InChIKey is LLWQBPGFYAJVII-ZOWNYOTGSA-N. The full InChI is InChI=1S/C20H21F2NO6S.H2S/c1-27-17-7-6-14(30(25,26)12-13-8-9-28-11-13)10-15(17)19(24)23-16-4-2-3-5-18(16)29-20(21)22;/h2-7,10,13,20H,8-9,11-12H2,1H3,(H,23,24);1H2/t13-;/m0./s1.
What are the key properties of N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane?
N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane has a molecular weight of 475.54 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane is sourced from PubChem (CID 159389116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).