2-methoxy-N-(4-methylphenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane

C20H25NO5S2 — CID 158668141

IUPAC2-methoxy-N-(4-methylphenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
SMILESCOc1ccc(S(=O)(=O)C[C@H]2CCOC2)cc1C(=O)Nc1ccc(C)cc1.S
InChIInChI=1S/C20H23NO5S.H2S/c1-14-3-5-16(6-4-14)21-20(22)18-11-17(7-8-19(18)25-2)27(23,24)13-15-9-10-26-12-15;/h3-8,11,15H,9-10,12-13H2,1-2H3,(H,21,22);1H2/t15-;/m0./s1
InChIKeyIDPQKNMTNFMCSZ-RSAXXLAASA-N
MW423.56 g/mol
LogP3.18
Rot. Bonds6

About 2-methoxy-N-(4-methylphenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane

2-methoxy-N-(4-methylphenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane (PubChem CID 158668141) has the molecular formula C20H25NO5S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-methoxy-N-(4-methylphenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane.

Molecular Properties

Compound Name2-methoxy-N-(4-methylphenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
PubChem CID158668141
Molecular FormulaC20H25NO5S2
Molecular Weight423.56 g/mol
Exact Mass423.12
IUPAC Name2-methoxy-N-(4-methylphenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
SMILESCOc1ccc(S(=O)(=O)C[C@H]2CCOC2)cc1C(=O)Nc1ccc(C)cc1.S
InChIInChI=1S/C20H23NO5S.H2S/c1-14-3-5-16(6-4-14)21-20(22)18-11-17(7-8-19(18)25-2)27(23,24)13-15-9-10-26-12-15;/h3-8,11,15H,9-10,12-13H2,1-2H3,(H,21,22);1H2/t15-;/m0./s1
InChIKeyIDPQKNMTNFMCSZ-RSAXXLAASA-N
XLogP3.18
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 159506018
2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]-N-(2,4,5-trifluorophenyl)benzamide
CID 161284309
N-(2,5-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide
CID 159692994
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
N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 159389116
N-(3,5-difluoro-2-pyridinyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide
CID 161411406
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
1-[(4-methylphenyl)methyl]-3-[4-(oxolan-3-ylmethylsulfonyl)phenyl]urea
CID 156824580
methyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate
CID 161200499
N-(4-bromophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]sulfamoyl]benzamide
CID 146256157
N-(4-bromophenyl)-2-methoxy-5-(oxolan-3-ylsulfamoyl)benzamide
CID 146559539

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(4-methylphenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane?
The IUPAC name of 2-methoxy-N-(4-methylphenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane (CID 158668141) is 2-methoxy-N-(4-methylphenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane.
What is the SMILES notation for 2-methoxy-N-(4-methylphenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane?
The canonical SMILES for 2-methoxy-N-(4-methylphenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane is COc1ccc(S(=O)(=O)C[C@H]2CCOC2)cc1C(=O)Nc1ccc(C)cc1.S.
What is the InChIKey of 2-methoxy-N-(4-methylphenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane?
The InChIKey is IDPQKNMTNFMCSZ-RSAXXLAASA-N. The full InChI is InChI=1S/C20H23NO5S.H2S/c1-14-3-5-16(6-4-14)21-20(22)18-11-17(7-8-19(18)25-2)27(23,24)13-15-9-10-26-12-15;/h3-8,11,15H,9-10,12-13H2,1-2H3,(H,21,22);1H2/t15-;/m0./s1.
What are the key properties of 2-methoxy-N-(4-methylphenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane?
2-methoxy-N-(4-methylphenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane has a molecular weight of 423.56 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(4-methylphenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane is sourced from PubChem (CID 158668141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).