3-(hydroxymethyl)-4-[3-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-N-methylbenzenesulfonamide

C25H35NO7S2 — CID 163426269

IUPAC3-(hydroxymethyl)-4-[3-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)CC(=O)Cc2c(C(C)C)cc(COC)cc2C(C)C)c(CO)c1
InChIInChI=1S/C25H35NO7S2/c1-16(2)22-9-18(14-33-6)10-23(17(3)4)24(22)12-20(28)15-34(29,30)25-8-7-21(11-19(25)13-27)35(31,32)26-5/h7-11,16-17,26-27H,12-15H2,1-6H3
InChIKeyPXIWTASDFHFUDQ-UHFFFAOYSA-N
MW525.69 g/mol
LogP3.07
Rot. Bonds12

About 3-(hydroxymethyl)-4-[3-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-N-methylbenzenesulfonamide

3-(hydroxymethyl)-4-[3-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-N-methylbenzenesulfonamide (PubChem CID 163426269) has the molecular formula C25H35NO7S2 and a molecular weight of 525.69 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-[3-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-[3-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-N-methylbenzenesulfonamide
PubChem CID163426269
Molecular FormulaC25H35NO7S2
Molecular Weight525.69 g/mol
Exact Mass525.19
IUPAC Name3-(hydroxymethyl)-4-[3-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)CC(=O)Cc2c(C(C)C)cc(COC)cc2C(C)C)c(CO)c1
InChIInChI=1S/C25H35NO7S2/c1-16(2)22-9-18(14-33-6)10-23(17(3)4)24(22)12-20(28)15-34(29,30)25-8-7-21(11-19(25)13-27)35(31,32)26-5/h7-11,16-17,26-27H,12-15H2,1-6H3
InChIKeyPXIWTASDFHFUDQ-UHFFFAOYSA-N
XLogP3.07
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.69
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(hydroxymethyl)-4-(methylsulfamoyl)benzenesulfonyl chloride
CID 152625381
4-(hydroxymethyl)-N,3-dimethylbenzenesulfonamide
CID 130524122
N,3-dimethyl-4-propan-2-ylbenzenesulfonamide
CID 70996925
2-methyl-N-[4-(methylsulfamoyl)phenyl]propanamide
CID 17069914
N-methyl-4-(2-methylpropylamino)benzenesulfonamide
CID 43453809
3-amino-N-[2-(2-methoxyethylamino)-5-(methylsulfamoyl)phenyl]-2-methylbutanamide
CID 120501906
N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide;sulfane
CID 160930853
3-methoxy-4-[4-(methylsulfamoyl)anilino]butanoic acid
CID 103153862
3-[(3-methoxy-2-methylpropyl)amino]-N,4-dimethylbenzenesulfonamide
CID 116501144
2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122068021
1-[2-methoxy-5-(methylsulfamoyl)phenyl]ethyl acetate
CID 54170408
N-methyl-3-(2-methylpropylamino)benzenesulfonamide
CID 43688509

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-[3-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-N-methylbenzenesulfonamide?
The IUPAC name of 3-(hydroxymethyl)-4-[3-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-N-methylbenzenesulfonamide (CID 163426269) is 3-(hydroxymethyl)-4-[3-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-(hydroxymethyl)-4-[3-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-N-methylbenzenesulfonamide?
The canonical SMILES for 3-(hydroxymethyl)-4-[3-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(S(=O)(=O)CC(=O)Cc2c(C(C)C)cc(COC)cc2C(C)C)c(CO)c1.
What is the InChIKey of 3-(hydroxymethyl)-4-[3-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-N-methylbenzenesulfonamide?
The InChIKey is PXIWTASDFHFUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO7S2/c1-16(2)22-9-18(14-33-6)10-23(17(3)4)24(22)12-20(28)15-34(29,30)25-8-7-21(11-19(25)13-27)35(31,32)26-5/h7-11,16-17,26-27H,12-15H2,1-6H3.
What are the key properties of 3-(hydroxymethyl)-4-[3-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-N-methylbenzenesulfonamide?
3-(hydroxymethyl)-4-[3-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-N-methylbenzenesulfonamide has a molecular weight of 525.69 g/mol, XLogP of 3.07, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-[3-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-N-methylbenzenesulfonamide is sourced from PubChem (CID 163426269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).