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

C17H29N5O4S — CID 111885831

IUPACtert-butyl N-[3-[[N'-methyl-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H29N5O4S/c1-17(2,3)26-16(23)21-11-5-10-20-15(19-4)22-12-13-6-8-14(9-7-13)27(18,24)25/h6-9H,5,10-12H2,1-4H3,(H,21,23)(H2,18,24,25)(H2,19,20,22)
InChIKeyUNUCNRLSMOQCLR-UHFFFAOYSA-N
MW399.52 g/mol
LogP0.91
Rot. Bonds7

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

tert-butyl N-[3-[[N'-methyl-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate (PubChem CID 111885831) has the molecular formula C17H29N5O4S and a molecular weight of 399.52 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-methyl-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-methyl-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate
PubChem CID111885831
Molecular FormulaC17H29N5O4S
Molecular Weight399.52 g/mol
Exact Mass399.19
IUPAC Nametert-butyl N-[3-[[N'-methyl-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H29N5O4S/c1-17(2,3)26-16(23)21-11-5-10-20-15(19-4)22-12-13-6-8-14(9-7-13)27(18,24)25/h6-9H,5,10-12H2,1-4H3,(H,21,23)(H2,18,24,25)(H2,19,20,22)
InChIKeyUNUCNRLSMOQCLR-UHFFFAOYSA-N
XLogP0.91
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 50.91
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-sulfamoylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate (CID 111885831) is tert-butyl N-[3-[[N'-methyl-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N'-methyl-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N'-methyl-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of tert-butyl N-[3-[[N'-methyl-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate?
The InChIKey is UNUCNRLSMOQCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O4S/c1-17(2,3)26-16(23)21-11-5-10-20-15(19-4)22-12-13-6-8-14(9-7-13)27(18,24)25/h6-9H,5,10-12H2,1-4H3,(H,21,23)(H2,18,24,25)(H2,19,20,22).
What are the key properties of tert-butyl N-[3-[[N'-methyl-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N'-methyl-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate has a molecular weight of 399.52 g/mol, XLogP of 0.91, 7 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-sulfamoylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111885831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).