2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]butanediamide

C21H27N3O4S — CID 70064312

IUPAC2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]butanediamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(CC(CC(N)=O)C(N)=O)cc1
InChIInChI=1S/C21H27N3O4S/c1-21(2,3)24-29(27,28)18-7-5-4-6-17(18)15-10-8-14(9-11-15)12-16(20(23)26)13-19(22)25/h4-11,16,24H,12-13H2,1-3H3,(H2,22,25)(H2,23,26)
InChIKeyNVNJZTHFEIWNCE-UHFFFAOYSA-N
MW417.53 g/mol
LogP1.95
Rot. Bonds8

About 2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]butanediamide

2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]butanediamide (PubChem CID 70064312) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]butanediamide.

Molecular Properties

Compound Name2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]butanediamide
PubChem CID70064312
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]butanediamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(CC(CC(N)=O)C(N)=O)cc1
InChIInChI=1S/C21H27N3O4S/c1-21(2,3)24-29(27,28)18-7-5-4-6-17(18)15-10-8-14(9-11-15)12-16(20(23)26)13-19(22)25/h4-11,16,24H,12-13H2,1-3H3,(H2,22,25)(H2,23,26)
InChIKeyNVNJZTHFEIWNCE-UHFFFAOYSA-N
XLogP1.95
TPSA132.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]butanediamide?
The IUPAC name of 2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]butanediamide (CID 70064312) is 2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]butanediamide.
What is the SMILES notation for 2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]butanediamide?
The canonical SMILES for 2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]butanediamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(CC(CC(N)=O)C(N)=O)cc1.
What is the InChIKey of 2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]butanediamide?
The InChIKey is NVNJZTHFEIWNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-21(2,3)24-29(27,28)18-7-5-4-6-17(18)15-10-8-14(9-11-15)12-16(20(23)26)13-19(22)25/h4-11,16,24H,12-13H2,1-3H3,(H2,22,25)(H2,23,26).
What are the key properties of 2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]butanediamide?
2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]butanediamide has a molecular weight of 417.53 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]butanediamide is sourced from PubChem (CID 70064312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).