3-tert-butyl-1-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-1-(furan-2-ylmethyl)urea

C22H34N4O4S — CID 42817233

IUPAC3-tert-butyl-1-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-1-(furan-2-ylmethyl)urea
SMILESCCCS(=O)(=O)Nc1ccc(N(C)C)c(CN(Cc2ccco2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H34N4O4S/c1-7-13-31(28,29)24-18-10-11-20(25(5)6)17(14-18)15-26(16-19-9-8-12-30-19)21(27)23-22(2,3)4/h8-12,14,24H,7,13,15-16H2,1-6H3,(H,23,27)
InChIKeyGOCUYHRVLKEUEA-UHFFFAOYSA-N
MW450.61 g/mol
LogP4.01
Rot. Bonds9

About 3-tert-butyl-1-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-1-(furan-2-ylmethyl)urea

3-tert-butyl-1-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-1-(furan-2-ylmethyl)urea (PubChem CID 42817233) has the molecular formula C22H34N4O4S and a molecular weight of 450.61 g/mol. Its IUPAC name is 3-tert-butyl-1-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-1-(furan-2-ylmethyl)urea.

Molecular Properties

Compound Name3-tert-butyl-1-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-1-(furan-2-ylmethyl)urea
PubChem CID42817233
Molecular FormulaC22H34N4O4S
Molecular Weight450.61 g/mol
Exact Mass450.23
IUPAC Name3-tert-butyl-1-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-1-(furan-2-ylmethyl)urea
SMILESCCCS(=O)(=O)Nc1ccc(N(C)C)c(CN(Cc2ccco2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H34N4O4S/c1-7-13-31(28,29)24-18-10-11-20(25(5)6)17(14-18)15-26(16-19-9-8-12-30-19)21(27)23-22(2,3)4/h8-12,14,24H,7,13,15-16H2,1-6H3,(H,23,27)
InChIKeyGOCUYHRVLKEUEA-UHFFFAOYSA-N
XLogP4.01
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 46138547
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 42817226
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropanamide
CID 42817578
1-(1,3-benzodioxol-5-ylmethyl)-3-tert-butyl-1-(furan-2-ylmethyl)urea
CID 42724338
N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl]-2-methylpropanamide
CID 42815648
N-[4-(dimethylamino)-3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 42817220
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)propanamide
CID 42816831
N-[4-(dimethylamino)-3-[[2-ethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl]furan-2-carboxamide
CID 42817244
N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 46138548
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(2-methoxyethyl)-2-phenylbutanamide
CID 42816898
2-chloro-N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(methylsulfonyl)amino]methyl]phenyl]benzamide
CID 42817255
3-[[ethyl(furan-2-ylmethyl)carbamoyl]amino]-2,2,3-trimethylbutanoic acid
CID 65266487

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-1-(furan-2-ylmethyl)urea?
The IUPAC name of 3-tert-butyl-1-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-1-(furan-2-ylmethyl)urea (CID 42817233) is 3-tert-butyl-1-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-1-(furan-2-ylmethyl)urea.
What is the SMILES notation for 3-tert-butyl-1-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-1-(furan-2-ylmethyl)urea?
The canonical SMILES for 3-tert-butyl-1-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-1-(furan-2-ylmethyl)urea is CCCS(=O)(=O)Nc1ccc(N(C)C)c(CN(Cc2ccco2)C(=O)NC(C)(C)C)c1.
What is the InChIKey of 3-tert-butyl-1-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-1-(furan-2-ylmethyl)urea?
The InChIKey is GOCUYHRVLKEUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O4S/c1-7-13-31(28,29)24-18-10-11-20(25(5)6)17(14-18)15-26(16-19-9-8-12-30-19)21(27)23-22(2,3)4/h8-12,14,24H,7,13,15-16H2,1-6H3,(H,23,27).
What are the key properties of 3-tert-butyl-1-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-1-(furan-2-ylmethyl)urea?
3-tert-butyl-1-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-1-(furan-2-ylmethyl)urea has a molecular weight of 450.61 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-1-(furan-2-ylmethyl)urea is sourced from PubChem (CID 42817233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).