N-propan-2-yl-N-(4-propoxysulfonyloxyphenyl)carbamate

C13H18NO6S- — CID 57360383

IUPACN-propan-2-yl-N-(4-propoxysulfonyloxyphenyl)carbamate
SMILESCCCOS(=O)(=O)Oc1ccc(N(C(=O)[O-])C(C)C)cc1
InChIInChI=1S/C13H19NO6S/c1-4-9-19-21(17,18)20-12-7-5-11(6-8-12)14(10(2)3)13(15)16/h5-8,10H,4,9H2,1-3H3,(H,15,16)/p-1
InChIKeyAESQJQDGZOYMCX-UHFFFAOYSA-M
MW316.36 g/mol
LogP1.29
Rot. Bonds7

About N-propan-2-yl-N-(4-propoxysulfonyloxyphenyl)carbamate

N-propan-2-yl-N-(4-propoxysulfonyloxyphenyl)carbamate (PubChem CID 57360383) has the molecular formula C13H18NO6S- and a molecular weight of 316.36 g/mol. Its IUPAC name is N-propan-2-yl-N-(4-propoxysulfonyloxyphenyl)carbamate.

Molecular Properties

Compound NameN-propan-2-yl-N-(4-propoxysulfonyloxyphenyl)carbamate
PubChem CID57360383
Molecular FormulaC13H18NO6S-
Molecular Weight316.36 g/mol
Exact Mass316.09
IUPAC NameN-propan-2-yl-N-(4-propoxysulfonyloxyphenyl)carbamate
SMILESCCCOS(=O)(=O)Oc1ccc(N(C(=O)[O-])C(C)C)cc1
InChIInChI=1S/C13H19NO6S/c1-4-9-19-21(17,18)20-12-7-5-11(6-8-12)14(10(2)3)13(15)16/h5-8,10H,4,9H2,1-3H3,(H,15,16)/p-1
InChIKeyAESQJQDGZOYMCX-UHFFFAOYSA-M
XLogP1.29
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-propan-2-yl-N-(4-propoxysulfonyloxyphenyl)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 N-propan-2-yl-N-(4-propoxysulfonyloxyphenyl)carbamate?
The IUPAC name of N-propan-2-yl-N-(4-propoxysulfonyloxyphenyl)carbamate (CID 57360383) is N-propan-2-yl-N-(4-propoxysulfonyloxyphenyl)carbamate.
What is the SMILES notation for N-propan-2-yl-N-(4-propoxysulfonyloxyphenyl)carbamate?
The canonical SMILES for N-propan-2-yl-N-(4-propoxysulfonyloxyphenyl)carbamate is CCCOS(=O)(=O)Oc1ccc(N(C(=O)[O-])C(C)C)cc1.
What is the InChIKey of N-propan-2-yl-N-(4-propoxysulfonyloxyphenyl)carbamate?
The InChIKey is AESQJQDGZOYMCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19NO6S/c1-4-9-19-21(17,18)20-12-7-5-11(6-8-12)14(10(2)3)13(15)16/h5-8,10H,4,9H2,1-3H3,(H,15,16)/p-1.
What are the key properties of N-propan-2-yl-N-(4-propoxysulfonyloxyphenyl)carbamate?
N-propan-2-yl-N-(4-propoxysulfonyloxyphenyl)carbamate has a molecular weight of 316.36 g/mol, XLogP of 1.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-N-(4-propoxysulfonyloxyphenyl)carbamate is sourced from PubChem (CID 57360383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).