tert-butyl N-[3-[(4-methylphenyl)sulfonylcarbamoylamino]propyl]carbamate

C16H25N3O5S — CID 2795770

IUPACtert-butyl N-[3-[(4-methylphenyl)sulfonylcarbamoylamino]propyl]carbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)NCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H25N3O5S/c1-12-6-8-13(9-7-12)25(22,23)19-14(20)17-10-5-11-18-15(21)24-16(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,18,21)(H2,17,19,20)
InChIKeyAYRRWVJVMUGXQC-UHFFFAOYSA-N
MW371.46 g/mol
LogP1.90
Rot. Bonds6

About tert-butyl N-[3-[(4-methylphenyl)sulfonylcarbamoylamino]propyl]carbamate

tert-butyl N-[3-[(4-methylphenyl)sulfonylcarbamoylamino]propyl]carbamate (PubChem CID 2795770) has the molecular formula C16H25N3O5S and a molecular weight of 371.46 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-methylphenyl)sulfonylcarbamoylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-methylphenyl)sulfonylcarbamoylamino]propyl]carbamate
PubChem CID2795770
Molecular FormulaC16H25N3O5S
Molecular Weight371.46 g/mol
Exact Mass371.15
IUPAC Nametert-butyl N-[3-[(4-methylphenyl)sulfonylcarbamoylamino]propyl]carbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)NCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H25N3O5S/c1-12-6-8-13(9-7-12)25(22,23)19-14(20)17-10-5-11-18-15(21)24-16(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,18,21)(H2,17,19,20)
InChIKeyAYRRWVJVMUGXQC-UHFFFAOYSA-N
XLogP1.90
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[(4-methylphenyl)sulfonylcarbamoylamino]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-methylphenyl)sulfonylcarbamoylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4-methylphenyl)sulfonylcarbamoylamino]propyl]carbamate (CID 2795770) is tert-butyl N-[3-[(4-methylphenyl)sulfonylcarbamoylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-methylphenyl)sulfonylcarbamoylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4-methylphenyl)sulfonylcarbamoylamino]propyl]carbamate is Cc1ccc(S(=O)(=O)NC(=O)NCCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-[(4-methylphenyl)sulfonylcarbamoylamino]propyl]carbamate?
The InChIKey is AYRRWVJVMUGXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5S/c1-12-6-8-13(9-7-12)25(22,23)19-14(20)17-10-5-11-18-15(21)24-16(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,18,21)(H2,17,19,20).
What are the key properties of tert-butyl N-[3-[(4-methylphenyl)sulfonylcarbamoylamino]propyl]carbamate?
tert-butyl N-[3-[(4-methylphenyl)sulfonylcarbamoylamino]propyl]carbamate has a molecular weight of 371.46 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4-methylphenyl)sulfonylcarbamoylamino]propyl]carbamate is sourced from PubChem (CID 2795770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).