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

C14H19ClN2O6S — CID 132501060

IUPACpropan-2-yl N-(4-chlorophenyl)sulfonyl-N-(propan-2-yloxycarbonylamino)carbamate
SMILESCC(C)OC(=O)NN(C(=O)OC(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O6S/c1-9(2)22-13(18)16-17(14(19)23-10(3)4)24(20,21)12-7-5-11(15)6-8-12/h5-10H,1-4H3,(H,16,18)
InChIKeyRKJLARMMVJUVFM-UHFFFAOYSA-N
MW378.83 g/mol
LogP2.93
Rot. Bonds4

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

propan-2-yl N-(4-chlorophenyl)sulfonyl-N-(propan-2-yloxycarbonylamino)carbamate (PubChem CID 132501060) has the molecular formula C14H19ClN2O6S and a molecular weight of 378.83 g/mol. Its IUPAC name is propan-2-yl N-(4-chlorophenyl)sulfonyl-N-(propan-2-yloxycarbonylamino)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-(4-chlorophenyl)sulfonyl-N-(propan-2-yloxycarbonylamino)carbamate
PubChem CID132501060
Molecular FormulaC14H19ClN2O6S
Molecular Weight378.83 g/mol
Exact Mass378.07
IUPAC Namepropan-2-yl N-(4-chlorophenyl)sulfonyl-N-(propan-2-yloxycarbonylamino)carbamate
SMILESCC(C)OC(=O)NN(C(=O)OC(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O6S/c1-9(2)22-13(18)16-17(14(19)23-10(3)4)24(20,21)12-7-5-11(15)6-8-12/h5-10H,1-4H3,(H,16,18)
InChIKeyRKJLARMMVJUVFM-UHFFFAOYSA-N
XLogP2.93
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.83
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl N-((4-chlorophenyl)sulfonyl)carbamate
CID 26345
Ethyl amino(4-chlorophenyl)oxido-lambda~4~-sulfanylidenecarbamate
CID 2999116
Carbamic acid, [(2-chlorophenyl)sulfonyl]-, ethyl ester
CID 2819408
propan-2-yl N-(4-fluorophenyl)sulfonyl-N-(propan-2-yloxycarbonylamino)carbamate
CID 132501061
1-Benzenesulfonyl-1,2-dicarbisopropoxy hydrazine
CID 20385926
ethyl N-(benzenesulfonyl)-N-(ethoxycarbonylamino)carbamate
CID 20385927
Methyl (4-chlorophenyl)sulfonylcarbamate
CID 5013687
ethyl N-(4-chlorophenyl)sulfonyl-N-(ethoxycarbonylamino)carbamate
CID 132501068
propan-2-yl N-(4-chlorophenyl)sulfanyl-N-(propan-2-yloxycarbonylamino)carbamate
CID 134847521
ethyl N-(4-chlorophenyl)sulfanyl-N-(ethoxycarbonylamino)carbamate
CID 134861462
tert-butyl N-[(3-chloro-4-fluorophenyl)sulfonylamino]carbamate
CID 8500961
tert-butyl N-[(4-chloro-2-fluorophenyl)sulfonylamino]carbamate
CID 8500981

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-(4-chlorophenyl)sulfonyl-N-(propan-2-yloxycarbonylamino)carbamate?
The IUPAC name of propan-2-yl N-(4-chlorophenyl)sulfonyl-N-(propan-2-yloxycarbonylamino)carbamate (CID 132501060) is propan-2-yl N-(4-chlorophenyl)sulfonyl-N-(propan-2-yloxycarbonylamino)carbamate.
What is the SMILES notation for propan-2-yl N-(4-chlorophenyl)sulfonyl-N-(propan-2-yloxycarbonylamino)carbamate?
The canonical SMILES for propan-2-yl N-(4-chlorophenyl)sulfonyl-N-(propan-2-yloxycarbonylamino)carbamate is CC(C)OC(=O)NN(C(=O)OC(C)C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of propan-2-yl N-(4-chlorophenyl)sulfonyl-N-(propan-2-yloxycarbonylamino)carbamate?
The InChIKey is RKJLARMMVJUVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O6S/c1-9(2)22-13(18)16-17(14(19)23-10(3)4)24(20,21)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)sulfonyl-N-(propan-2-yloxycarbonylamino)carbamate?
propan-2-yl N-(4-chlorophenyl)sulfonyl-N-(propan-2-yloxycarbonylamino)carbamate has a molecular weight of 378.83 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(4-chlorophenyl)sulfonyl-N-(propan-2-yloxycarbonylamino)carbamate is sourced from PubChem (CID 132501060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).