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

C18H31N5O4S — CID 111887271

IUPACtert-butyl N-[3-[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1ccc(S(=O)(=O)NC)cc1
InChIInChI=1S/C18H31N5O4S/c1-18(2,3)27-17(24)22-12-6-11-21-16(19-4)23-13-14-7-9-15(10-8-14)28(25,26)20-5/h7-10,20H,6,11-13H2,1-5H3,(H,22,24)(H2,19,21,23)
InChIKeyJKMRXHUXCCDNDR-UHFFFAOYSA-N
MW413.54 g/mol
LogP1.17
Rot. Bonds8

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

tert-butyl N-[3-[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate (PubChem CID 111887271) has the molecular formula C18H31N5O4S and a molecular weight of 413.54 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate
PubChem CID111887271
Molecular FormulaC18H31N5O4S
Molecular Weight413.54 g/mol
Exact Mass413.21
IUPAC Nametert-butyl N-[3-[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1ccc(S(=O)(=O)NC)cc1
InChIInChI=1S/C18H31N5O4S/c1-18(2,3)27-17(24)22-12-6-11-21-16(19-4)23-13-14-7-9-15(10-8-14)28(25,26)20-5/h7-10,20H,6,11-13H2,1-5H3,(H,22,24)(H2,19,21,23)
InChIKeyJKMRXHUXCCDNDR-UHFFFAOYSA-N
XLogP1.17
TPSA120.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 51.17
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'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate (CID 111887271) is tert-butyl N-[3-[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1ccc(S(=O)(=O)NC)cc1.
What is the InChIKey of tert-butyl N-[3-[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate?
The InChIKey is JKMRXHUXCCDNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O4S/c1-18(2,3)27-17(24)22-12-6-11-21-16(19-4)23-13-14-7-9-15(10-8-14)28(25,26)20-5/h7-10,20H,6,11-13H2,1-5H3,(H,22,24)(H2,19,21,23).
What are the key properties of tert-butyl N-[3-[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate has a molecular weight of 413.54 g/mol, XLogP of 1.17, 8 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'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111887271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).