tert-butyl N-[4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamate

C17H27N3O5S — CID 118707440

IUPACtert-butyl N-[4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H27N3O5S/c1-17(2,3)25-16(22)20-11-4-5-15(21)19-12-10-13-6-8-14(9-7-13)26(18,23)24/h6-9H,4-5,10-12H2,1-3H3,(H,19,21)(H,20,22)(H2,18,23,24)
InChIKeyCNVDNCXHNMHAIL-UHFFFAOYSA-N
MW385.49 g/mol
LogP1.30
Rot. Bonds8

About tert-butyl N-[4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamate

tert-butyl N-[4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamate (PubChem CID 118707440) has the molecular formula C17H27N3O5S and a molecular weight of 385.49 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamate
PubChem CID118707440
Molecular FormulaC17H27N3O5S
Molecular Weight385.49 g/mol
Exact Mass385.17
IUPAC Nametert-butyl N-[4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H27N3O5S/c1-17(2,3)25-16(22)20-11-4-5-15(21)19-12-10-13-6-8-14(9-7-13)26(18,23)24/h6-9H,4-5,10-12H2,1-3H3,(H,19,21)(H,20,22)(H2,18,23,24)
InChIKeyCNVDNCXHNMHAIL-UHFFFAOYSA-N
XLogP1.30
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamate (CID 118707440) is tert-butyl N-[4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of tert-butyl N-[4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamate?
The InChIKey is CNVDNCXHNMHAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O5S/c1-17(2,3)25-16(22)20-11-4-5-15(21)19-12-10-13-6-8-14(9-7-13)26(18,23)24/h6-9H,4-5,10-12H2,1-3H3,(H,19,21)(H,20,22)(H2,18,23,24).
What are the key properties of tert-butyl N-[4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamate?
tert-butyl N-[4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamate has a molecular weight of 385.49 g/mol, XLogP of 1.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamate is sourced from PubChem (CID 118707440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).