2,2,2-tris(3,5-dimethyl-4-sulfamoylphenyl)acetamide

C26H32N4O7S3 — CID 174785480

IUPAC2,2,2-tris(3,5-dimethyl-4-sulfamoylphenyl)acetamide
SMILESCc1cc(C(C(N)=O)(c2cc(C)c(S(N)(=O)=O)c(C)c2)c2cc(C)c(S(N)(=O)=O)c(C)c2)cc(C)c1S(N)(=O)=O
InChIInChI=1S/C26H32N4O7S3/c1-13-7-19(8-14(2)22(13)38(28,32)33)26(25(27)31,20-9-15(3)23(16(4)10-20)39(29,34)35)21-11-17(5)24(18(6)12-21)40(30,36)37/h7-12H,1-6H3,(H2,27,31)(H2,28,32,33)(H2,29,34,35)(H2,30,36,37)
InChIKeyZOOKHXREKVCKAK-UHFFFAOYSA-N
MW608.76 g/mol
LogP1.30
Rot. Bonds7

About 2,2,2-tris(3,5-dimethyl-4-sulfamoylphenyl)acetamide

2,2,2-tris(3,5-dimethyl-4-sulfamoylphenyl)acetamide (PubChem CID 174785480) has the molecular formula C26H32N4O7S3 and a molecular weight of 608.76 g/mol. Its IUPAC name is 2,2,2-tris(3,5-dimethyl-4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2,2,2-tris(3,5-dimethyl-4-sulfamoylphenyl)acetamide
PubChem CID174785480
Molecular FormulaC26H32N4O7S3
Molecular Weight608.76 g/mol
Exact Mass608.14
IUPAC Name2,2,2-tris(3,5-dimethyl-4-sulfamoylphenyl)acetamide
SMILESCc1cc(C(C(N)=O)(c2cc(C)c(S(N)(=O)=O)c(C)c2)c2cc(C)c(S(N)(=O)=O)c(C)c2)cc(C)c1S(N)(=O)=O
InChIInChI=1S/C26H32N4O7S3/c1-13-7-19(8-14(2)22(13)38(28,32)33)26(25(27)31,20-9-15(3)23(16(4)10-20)39(29,34)35)21-11-17(5)24(18(6)12-21)40(30,36)37/h7-12H,1-6H3,(H2,27,31)(H2,28,32,33)(H2,29,34,35)(H2,30,36,37)
InChIKeyZOOKHXREKVCKAK-UHFFFAOYSA-N
XLogP1.30
TPSA223.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.76
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-tris(3,5-dimethyl-4-sulfamoylphenyl)acetamide?
The IUPAC name of 2,2,2-tris(3,5-dimethyl-4-sulfamoylphenyl)acetamide (CID 174785480) is 2,2,2-tris(3,5-dimethyl-4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2,2,2-tris(3,5-dimethyl-4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2,2,2-tris(3,5-dimethyl-4-sulfamoylphenyl)acetamide is Cc1cc(C(C(N)=O)(c2cc(C)c(S(N)(=O)=O)c(C)c2)c2cc(C)c(S(N)(=O)=O)c(C)c2)cc(C)c1S(N)(=O)=O.
What is the InChIKey of 2,2,2-tris(3,5-dimethyl-4-sulfamoylphenyl)acetamide?
The InChIKey is ZOOKHXREKVCKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O7S3/c1-13-7-19(8-14(2)22(13)38(28,32)33)26(25(27)31,20-9-15(3)23(16(4)10-20)39(29,34)35)21-11-17(5)24(18(6)12-21)40(30,36)37/h7-12H,1-6H3,(H2,27,31)(H2,28,32,33)(H2,29,34,35)(H2,30,36,37).
What are the key properties of 2,2,2-tris(3,5-dimethyl-4-sulfamoylphenyl)acetamide?
2,2,2-tris(3,5-dimethyl-4-sulfamoylphenyl)acetamide has a molecular weight of 608.76 g/mol, XLogP of 1.30, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-tris(3,5-dimethyl-4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 174785480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).