propan-2-yl N-(3-chloropropylsulfamoyl)carbamate

C7H15ClN2O4S — CID 114464061

IUPACpropan-2-yl N-(3-chloropropylsulfamoyl)carbamate
SMILESCC(C)OC(=O)NS(=O)(=O)NCCCCl
InChIInChI=1S/C7H15ClN2O4S/c1-6(2)14-7(11)10-15(12,13)9-5-3-4-8/h6,9H,3-5H2,1-2H3,(H,10,11)
InChIKeyHMMNDKAHPYZXNW-UHFFFAOYSA-N
MW258.73 g/mol
LogP0.58
Rot. Bonds6

About propan-2-yl N-(3-chloropropylsulfamoyl)carbamate

propan-2-yl N-(3-chloropropylsulfamoyl)carbamate (PubChem CID 114464061) has the molecular formula C7H15ClN2O4S and a molecular weight of 258.73 g/mol. Its IUPAC name is propan-2-yl N-(3-chloropropylsulfamoyl)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-(3-chloropropylsulfamoyl)carbamate
PubChem CID114464061
Molecular FormulaC7H15ClN2O4S
Molecular Weight258.73 g/mol
Exact Mass258.04
IUPAC Namepropan-2-yl N-(3-chloropropylsulfamoyl)carbamate
SMILESCC(C)OC(=O)NS(=O)(=O)NCCCCl
InChIInChI=1S/C7H15ClN2O4S/c1-6(2)14-7(11)10-15(12,13)9-5-3-4-8/h6,9H,3-5H2,1-2H3,(H,10,11)
InChIKeyHMMNDKAHPYZXNW-UHFFFAOYSA-N
XLogP0.58
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-(3-chloropropylsulfamoyl)carbamate?
The IUPAC name of propan-2-yl N-(3-chloropropylsulfamoyl)carbamate (CID 114464061) is propan-2-yl N-(3-chloropropylsulfamoyl)carbamate.
What is the SMILES notation for propan-2-yl N-(3-chloropropylsulfamoyl)carbamate?
The canonical SMILES for propan-2-yl N-(3-chloropropylsulfamoyl)carbamate is CC(C)OC(=O)NS(=O)(=O)NCCCCl.
What is the InChIKey of propan-2-yl N-(3-chloropropylsulfamoyl)carbamate?
The InChIKey is HMMNDKAHPYZXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClN2O4S/c1-6(2)14-7(11)10-15(12,13)9-5-3-4-8/h6,9H,3-5H2,1-2H3,(H,10,11).
What are the key properties of propan-2-yl N-(3-chloropropylsulfamoyl)carbamate?
propan-2-yl N-(3-chloropropylsulfamoyl)carbamate has a molecular weight of 258.73 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(3-chloropropylsulfamoyl)carbamate is sourced from PubChem (CID 114464061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).