tert-butyl N-[3-[[N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate

C19H33N5O4S — CID 111886415

IUPACtert-butyl N-[3-[[N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H33N5O4S/c1-6-21-17(22-12-7-13-23-18(25)28-19(2,3)4)24-14-15-8-10-16(11-9-15)29(26,27)20-5/h8-11,20H,6-7,12-14H2,1-5H3,(H,23,25)(H2,21,22,24)
InChIKeyTWOWDOXEFONVLW-UHFFFAOYSA-N
MW427.57 g/mol
LogP1.56
Rot. Bonds9

About tert-butyl N-[3-[[N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate (PubChem CID 111886415) has the molecular formula C19H33N5O4S and a molecular weight of 427.57 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate
PubChem CID111886415
Molecular FormulaC19H33N5O4S
Molecular Weight427.57 g/mol
Exact Mass427.23
IUPAC Nametert-butyl N-[3-[[N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H33N5O4S/c1-6-21-17(22-12-7-13-23-18(25)28-19(2,3)4)24-14-15-8-10-16(11-9-15)29(26,27)20-5/h8-11,20H,6-7,12-14H2,1-5H3,(H,23,25)(H2,21,22,24)
InChIKeyTWOWDOXEFONVLW-UHFFFAOYSA-N
XLogP1.56
TPSA120.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 51.56
H-Bond Donors ≤ 54
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-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate (CID 111886415) is tert-butyl N-[3-[[N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate is CCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate?
The InChIKey is TWOWDOXEFONVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O4S/c1-6-21-17(22-12-7-13-23-18(25)28-19(2,3)4)24-14-15-8-10-16(11-9-15)29(26,27)20-5/h8-11,20H,6-7,12-14H2,1-5H3,(H,23,25)(H2,21,22,24).
What are the key properties of tert-butyl N-[3-[[N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate has a molecular weight of 427.57 g/mol, XLogP of 1.56, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111886415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).