2-[(2,3-dimethoxyphenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-5-morpholin-4-ylsulfonylbenzamide

C25H28N2O7S2 — CID 6617066

IUPAC2-[(2,3-dimethoxyphenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-5-morpholin-4-ylsulfonylbenzamide
SMILESCOc1cccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cc2C(=O)NCc2ccco2)c1OC
InChIInChI=1S/C25H28N2O7S2/c1-31-22-7-3-5-18(24(22)32-2)17-35-23-9-8-20(36(29,30)27-10-13-33-14-11-27)15-21(23)25(28)26-16-19-6-4-12-34-19/h3-9,12,15H,10-11,13-14,16-17H2,1-2H3,(H,26,28)
InChIKeyAUQMYFRBEKGDLT-UHFFFAOYSA-N
MW532.64 g/mol
LogP3.54
Rot. Bonds10

About 2-[(2,3-dimethoxyphenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-5-morpholin-4-ylsulfonylbenzamide

2-[(2,3-dimethoxyphenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-5-morpholin-4-ylsulfonylbenzamide (PubChem CID 6617066) has the molecular formula C25H28N2O7S2 and a molecular weight of 532.64 g/mol. Its IUPAC name is 2-[(2,3-dimethoxyphenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-5-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-[(2,3-dimethoxyphenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-5-morpholin-4-ylsulfonylbenzamide
PubChem CID6617066
Molecular FormulaC25H28N2O7S2
Molecular Weight532.64 g/mol
Exact Mass532.13
IUPAC Name2-[(2,3-dimethoxyphenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-5-morpholin-4-ylsulfonylbenzamide
SMILESCOc1cccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cc2C(=O)NCc2ccco2)c1OC
InChIInChI=1S/C25H28N2O7S2/c1-31-22-7-3-5-18(24(22)32-2)17-35-23-9-8-20(36(29,30)27-10-13-33-14-11-27)15-21(23)25(28)26-16-19-6-4-12-34-19/h3-9,12,15H,10-11,13-14,16-17H2,1-2H3,(H,26,28)
InChIKeyAUQMYFRBEKGDLT-UHFFFAOYSA-N
XLogP3.54
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-N-(furan-2-ylmethyl)-5-morpholin-4-ylsulfonylbenzamide
CID 1107138
N-(furan-2-ylmethyl)-2-[3-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)propanoylamino]benzamide
CID 100774905
N-[(2,3-dimethoxyphenyl)methyl]-2-morpholin-4-ylsulfonylbenzamide
CID 55625521
5-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-2-methylbenzamide
CID 53281766
N-(furan-2-ylmethyl)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2366701
2-chloro-N-(furan-2-ylmethyl)-5-thiomorpholin-4-ylsulfonylbenzamide
CID 46387560
N-(3-aminobutyl)-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 119496106
N-(furan-2-ylmethyl)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 4847577
N-[(2-ethoxyphenyl)methyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 43908455
N-(furan-2-ylmethyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4317747
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 2478492
N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 37486420

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethoxyphenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-5-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of 2-[(2,3-dimethoxyphenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-5-morpholin-4-ylsulfonylbenzamide (CID 6617066) is 2-[(2,3-dimethoxyphenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-5-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for 2-[(2,3-dimethoxyphenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-5-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for 2-[(2,3-dimethoxyphenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-5-morpholin-4-ylsulfonylbenzamide is COc1cccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cc2C(=O)NCc2ccco2)c1OC.
What is the InChIKey of 2-[(2,3-dimethoxyphenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-5-morpholin-4-ylsulfonylbenzamide?
The InChIKey is AUQMYFRBEKGDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7S2/c1-31-22-7-3-5-18(24(22)32-2)17-35-23-9-8-20(36(29,30)27-10-13-33-14-11-27)15-21(23)25(28)26-16-19-6-4-12-34-19/h3-9,12,15H,10-11,13-14,16-17H2,1-2H3,(H,26,28).
What are the key properties of 2-[(2,3-dimethoxyphenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-5-morpholin-4-ylsulfonylbenzamide?
2-[(2,3-dimethoxyphenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-5-morpholin-4-ylsulfonylbenzamide has a molecular weight of 532.64 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethoxyphenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-5-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 6617066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).