propan-2-yl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate

C9H19ClN2O5S — CID 106158351

IUPACpropan-2-yl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate
SMILESCOCC(CCCl)NS(=O)(=O)NC(=O)OC(C)C
InChIInChI=1S/C9H19ClN2O5S/c1-7(2)17-9(13)12-18(14,15)11-8(4-5-10)6-16-3/h7-8,11H,4-6H2,1-3H3,(H,12,13)
InChIKeyNJKZTLRVGUYYGN-UHFFFAOYSA-N
MW302.78 g/mol
LogP0.60
Rot. Bonds8

About propan-2-yl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate

propan-2-yl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate (PubChem CID 106158351) has the molecular formula C9H19ClN2O5S and a molecular weight of 302.78 g/mol. Its IUPAC name is propan-2-yl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate
PubChem CID106158351
Molecular FormulaC9H19ClN2O5S
Molecular Weight302.78 g/mol
Exact Mass302.07
IUPAC Namepropan-2-yl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate
SMILESCOCC(CCCl)NS(=O)(=O)NC(=O)OC(C)C
InChIInChI=1S/C9H19ClN2O5S/c1-7(2)17-9(13)12-18(14,15)11-8(4-5-10)6-16-3/h7-8,11H,4-6H2,1-3H3,(H,12,13)
InChIKeyNJKZTLRVGUYYGN-UHFFFAOYSA-N
XLogP0.60
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate?
The IUPAC name of propan-2-yl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate (CID 106158351) is propan-2-yl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate.
What is the SMILES notation for propan-2-yl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate?
The canonical SMILES for propan-2-yl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate is COCC(CCCl)NS(=O)(=O)NC(=O)OC(C)C.
What is the InChIKey of propan-2-yl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate?
The InChIKey is NJKZTLRVGUYYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClN2O5S/c1-7(2)17-9(13)12-18(14,15)11-8(4-5-10)6-16-3/h7-8,11H,4-6H2,1-3H3,(H,12,13).
What are the key properties of propan-2-yl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate?
propan-2-yl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate has a molecular weight of 302.78 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(4-chloro-1-methoxybutan-2-yl)sulfamoyl]carbamate is sourced from PubChem (CID 106158351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).