propan-2-yl N-(4-chlorophenyl)sulfanyl-N-(propan-2-yloxycarbonylamino)carbamate

C14H19ClN2O4S — CID 134847521

IUPACpropan-2-yl N-(4-chlorophenyl)sulfanyl-N-(propan-2-yloxycarbonylamino)carbamate
SMILESCC(C)OC(=O)NN(Sc1ccc(Cl)cc1)C(=O)OC(C)C
InChIInChI=1S/C14H19ClN2O4S/c1-9(2)20-13(18)16-17(14(19)21-10(3)4)22-12-7-5-11(15)6-8-12/h5-10H,1-4H3,(H,16,18)
InChIKeyJFNHOCHHZMVKTI-UHFFFAOYSA-N
MW346.84 g/mol
LogP4.24
Rot. Bonds4

About propan-2-yl N-(4-chlorophenyl)sulfanyl-N-(propan-2-yloxycarbonylamino)carbamate

propan-2-yl N-(4-chlorophenyl)sulfanyl-N-(propan-2-yloxycarbonylamino)carbamate (PubChem CID 134847521) has the molecular formula C14H19ClN2O4S and a molecular weight of 346.84 g/mol. Its IUPAC name is propan-2-yl N-(4-chlorophenyl)sulfanyl-N-(propan-2-yloxycarbonylamino)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-(4-chlorophenyl)sulfanyl-N-(propan-2-yloxycarbonylamino)carbamate
PubChem CID134847521
Molecular FormulaC14H19ClN2O4S
Molecular Weight346.84 g/mol
Exact Mass346.08
IUPAC Namepropan-2-yl N-(4-chlorophenyl)sulfanyl-N-(propan-2-yloxycarbonylamino)carbamate
SMILESCC(C)OC(=O)NN(Sc1ccc(Cl)cc1)C(=O)OC(C)C
InChIInChI=1S/C14H19ClN2O4S/c1-9(2)20-13(18)16-17(14(19)21-10(3)4)22-12-7-5-11(15)6-8-12/h5-10H,1-4H3,(H,16,18)
InChIKeyJFNHOCHHZMVKTI-UHFFFAOYSA-N
XLogP4.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-(4-chlorophenyl)sulfanyl-N-(propan-2-yloxycarbonylamino)carbamate?
The IUPAC name of propan-2-yl N-(4-chlorophenyl)sulfanyl-N-(propan-2-yloxycarbonylamino)carbamate (CID 134847521) is propan-2-yl N-(4-chlorophenyl)sulfanyl-N-(propan-2-yloxycarbonylamino)carbamate.
What is the SMILES notation for propan-2-yl N-(4-chlorophenyl)sulfanyl-N-(propan-2-yloxycarbonylamino)carbamate?
The canonical SMILES for propan-2-yl N-(4-chlorophenyl)sulfanyl-N-(propan-2-yloxycarbonylamino)carbamate is CC(C)OC(=O)NN(Sc1ccc(Cl)cc1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl N-(4-chlorophenyl)sulfanyl-N-(propan-2-yloxycarbonylamino)carbamate?
The InChIKey is JFNHOCHHZMVKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4S/c1-9(2)20-13(18)16-17(14(19)21-10(3)4)22-12-7-5-11(15)6-8-12/h5-10H,1-4H3,(H,16,18).
What are the key properties of propan-2-yl N-(4-chlorophenyl)sulfanyl-N-(propan-2-yloxycarbonylamino)carbamate?
propan-2-yl N-(4-chlorophenyl)sulfanyl-N-(propan-2-yloxycarbonylamino)carbamate has a molecular weight of 346.84 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(4-chlorophenyl)sulfanyl-N-(propan-2-yloxycarbonylamino)carbamate is sourced from PubChem (CID 134847521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).