N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-4-propan-2-ylsulfonylbenzamide

C21H28N2O5S2 — CID 55758428

IUPACN-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-4-propan-2-ylsulfonylbenzamide
SMILESCC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C21H28N2O5S2/c1-15(2)23-29(25,26)14-18-7-5-17(6-8-18)13-22-21(24)19-9-11-20(12-10-19)30(27,28)16(3)4/h5-12,15-16,23H,13-14H2,1-4H3,(H,22,24)
InChIKeyTZVVQYGOUYARJK-UHFFFAOYSA-N
MW452.60 g/mol
LogP2.63
Rot. Bonds9

About N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-4-propan-2-ylsulfonylbenzamide

N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-4-propan-2-ylsulfonylbenzamide (PubChem CID 55758428) has the molecular formula C21H28N2O5S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-4-propan-2-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-4-propan-2-ylsulfonylbenzamide
PubChem CID55758428
Molecular FormulaC21H28N2O5S2
Molecular Weight452.60 g/mol
Exact Mass452.14
IUPAC NameN-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-4-propan-2-ylsulfonylbenzamide
SMILESCC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C21H28N2O5S2/c1-15(2)23-29(25,26)14-18-7-5-17(6-8-18)13-22-21(24)19-9-11-20(12-10-19)30(27,28)16(3)4/h5-12,15-16,23H,13-14H2,1-4H3,(H,22,24)
InChIKeyTZVVQYGOUYARJK-UHFFFAOYSA-N
XLogP2.63
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-propan-2-yl-4-[[(4-propan-2-ylsulfonylbenzoyl)amino]methyl]benzamide
CID 55760436
N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4-propan-2-ylsulfonylbenzamide
CID 55798141
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 55812377
5-bromo-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]furan-3-carboxamide
CID 39695571
N-[(3,5-dimethoxyphenyl)methyl]-4-propan-2-ylsulfonylbenzamide
CID 55761276
4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122031179
N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-propan-2-ylbenzamide
CID 38123838
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propan-2-ylsulfonylbenzamide
CID 46491168
4-(cyclopropylamino)-3-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide
CID 24563433
4-(difluoromethylsulfonyl)-N-[(4-methylphenyl)methyl]benzamide
CID 2671565
3-(2,2-dimethylpropanoylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide
CID 30545357
N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]quinoxaline-2-carboxamide
CID 36607696

Frequently Asked Questions

What is the IUPAC name of N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-4-propan-2-ylsulfonylbenzamide?
The IUPAC name of N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-4-propan-2-ylsulfonylbenzamide (CID 55758428) is N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-4-propan-2-ylsulfonylbenzamide.
What is the SMILES notation for N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-4-propan-2-ylsulfonylbenzamide?
The canonical SMILES for N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-4-propan-2-ylsulfonylbenzamide is CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)cc1.
What is the InChIKey of N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-4-propan-2-ylsulfonylbenzamide?
The InChIKey is TZVVQYGOUYARJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S2/c1-15(2)23-29(25,26)14-18-7-5-17(6-8-18)13-22-21(24)19-9-11-20(12-10-19)30(27,28)16(3)4/h5-12,15-16,23H,13-14H2,1-4H3,(H,22,24).
What are the key properties of N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-4-propan-2-ylsulfonylbenzamide?
N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-4-propan-2-ylsulfonylbenzamide has a molecular weight of 452.60 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-4-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 55758428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).