tert-butyl N-[3-[[N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate

C20H35N5O4S — CID 111886745

IUPACtert-butyl N-[3-[[N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H35N5O4S/c1-7-21-18(22-13-8-14-23-19(26)29-20(2,3)4)24-15-16-9-11-17(12-10-16)30(27,28)25(5)6/h9-12H,7-8,13-15H2,1-6H3,(H,23,26)(H2,21,22,24)
InChIKeyNRHJYTVHOWRTNR-UHFFFAOYSA-N
MW441.60 g/mol
LogP1.91
Rot. Bonds9

About tert-butyl N-[3-[[N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate (PubChem CID 111886745) has the molecular formula C20H35N5O4S and a molecular weight of 441.60 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
PubChem CID111886745
Molecular FormulaC20H35N5O4S
Molecular Weight441.60 g/mol
Exact Mass441.24
IUPAC Nametert-butyl N-[3-[[N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H35N5O4S/c1-7-21-18(22-13-8-14-23-19(26)29-20(2,3)4)24-15-16-9-11-17(12-10-16)30(27,28)25(5)6/h9-12H,7-8,13-15H2,1-6H3,(H,23,26)(H2,21,22,24)
InChIKeyNRHJYTVHOWRTNR-UHFFFAOYSA-N
XLogP1.91
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate (CID 111886745) is tert-butyl N-[3-[[N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate is CCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate?
The InChIKey is NRHJYTVHOWRTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O4S/c1-7-21-18(22-13-8-14-23-19(26)29-20(2,3)4)24-15-16-9-11-17(12-10-16)30(27,28)25(5)6/h9-12H,7-8,13-15H2,1-6H3,(H,23,26)(H2,21,22,24).
What are the key properties of tert-butyl N-[3-[[N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate has a molecular weight of 441.60 g/mol, XLogP of 1.91, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111886745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).