2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide

C23H26N4O5S2 — CID 43886626

IUPAC2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
SMILESCOc1ccc(SC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1OC
InChIInChI=1S/C23H26N4O5S2/c1-14-12-15(2)25-23(24-14)27-34(29,30)19-9-6-17(7-10-19)26-22(28)16(3)33-18-8-11-20(31-4)21(13-18)32-5/h6-13,16H,1-5H3,(H,26,28)(H,24,25,27)
InChIKeyDAVPXLWQCALFDP-UHFFFAOYSA-N
MW502.62 g/mol
LogP4.03
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide

2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (PubChem CID 43886626) has the molecular formula C23H26N4O5S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
PubChem CID43886626
Molecular FormulaC23H26N4O5S2
Molecular Weight502.62 g/mol
Exact Mass502.13
IUPAC Name2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
SMILESCOc1ccc(SC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1OC
InChIInChI=1S/C23H26N4O5S2/c1-14-12-15(2)25-23(24-14)27-34(29,30)19-9-6-17(7-10-19)26-22(28)16(3)33-18-8-11-20(31-4)21(13-18)32-5/h6-13,16H,1-5H3,(H,26,28)(H,24,25,27)
InChIKeyDAVPXLWQCALFDP-UHFFFAOYSA-N
XLogP4.03
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]propanamide
CID 46762832
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 25045380
(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 28565199
2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25034798
(2S)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 94027073
(2R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 94018937
(2S)-N-[4-[(2,4-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 94864154
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 94020254
N-[4-(diethylsulfamoyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 43875866
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 25034797
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-phenylpropanamide
CID 92674042
(2R)-2-(4-methylphenyl)sulfanyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 94012347

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (CID 43886626) is 2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is COc1ccc(SC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?
The InChIKey is DAVPXLWQCALFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S2/c1-14-12-15(2)25-23(24-14)27-34(29,30)19-9-6-17(7-10-19)26-22(28)16(3)33-18-8-11-20(31-4)21(13-18)32-5/h6-13,16H,1-5H3,(H,26,28)(H,24,25,27).
What are the key properties of 2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?
2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide has a molecular weight of 502.62 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 43886626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).