4-[[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide

C25H35N3O4S — CID 55636112

IUPAC4-[[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1ccc(CNC(=O)CCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H35N3O4S/c1-18(2)28(6)24(30)20-9-7-19(8-10-20)17-26-23(29)15-16-27-33(31,32)22-13-11-21(12-14-22)25(3,4)5/h7-14,18,27H,15-17H2,1-6H3,(H,26,29)
InChIKeyWHOZBYXVWGDUFA-UHFFFAOYSA-N
MW473.64 g/mol
LogP3.45
Rot. Bonds9

About 4-[[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide

4-[[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide (PubChem CID 55636112) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is 4-[[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide
PubChem CID55636112
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Name4-[[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1ccc(CNC(=O)CCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H35N3O4S/c1-18(2)28(6)24(30)20-9-7-19(8-10-20)17-26-23(29)15-16-27-33(31,32)22-13-11-21(12-14-22)25(3,4)5/h7-14,18,27H,15-17H2,1-6H3,(H,26,29)
InChIKeyWHOZBYXVWGDUFA-UHFFFAOYSA-N
XLogP3.45
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-4-[[3-(naphthalen-2-ylsulfonylamino)propanoylamino]methyl]-N-propan-2-ylbenzamide
CID 55636084
N-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 17192613
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 31544702
3-[(4-tert-butylphenyl)sulfonylamino]-N-[(2-fluorophenyl)methyl]propanamide
CID 24536886
N-methyl-N-propan-2-yl-4-[[(4-propan-2-ylsulfonylbenzoyl)amino]methyl]benzamide
CID 55760436
N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide
CID 24549159
3-[(4-fluorophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 17192146
3-[(4-tert-butylphenyl)sulfonylamino]-N-(3-phenylpropyl)propanamide
CID 35806909
N-[(4-chlorophenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 17192707
4-[[2-[(2,5-dimethylphenyl)sulfonylamino]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 55746394
3-[(4-acetylphenyl)sulfonylamino]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
CID 30177375
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-methoxybenzamide
CID 17439202

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide (CID 55636112) is 4-[[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide is CC(C)N(C)C(=O)c1ccc(CNC(=O)CCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-[[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide?
The InChIKey is WHOZBYXVWGDUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-18(2)28(6)24(30)20-9-7-19(8-10-20)17-26-23(29)15-16-27-33(31,32)22-13-11-21(12-14-22)25(3,4)5/h7-14,18,27H,15-17H2,1-6H3,(H,26,29).
What are the key properties of 4-[[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide?
4-[[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide has a molecular weight of 473.64 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 55636112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).