ethyl N-(4-chlorophenyl)sulfonyl-N-(ethoxycarbonylamino)carbamate

C12H15ClN2O6S — CID 132501068

IUPACethyl N-(4-chlorophenyl)sulfonyl-N-(ethoxycarbonylamino)carbamate
SMILESCCOC(=O)NN(C(=O)OCC)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O6S/c1-3-20-11(16)14-15(12(17)21-4-2)22(18,19)10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3,(H,14,16)
InChIKeyKKLROQKFDHOVNI-UHFFFAOYSA-N
MW350.78 g/mol
LogP2.15
Rot. Bonds4

About ethyl N-(4-chlorophenyl)sulfonyl-N-(ethoxycarbonylamino)carbamate

ethyl N-(4-chlorophenyl)sulfonyl-N-(ethoxycarbonylamino)carbamate (PubChem CID 132501068) has the molecular formula C12H15ClN2O6S and a molecular weight of 350.78 g/mol. Its IUPAC name is ethyl N-(4-chlorophenyl)sulfonyl-N-(ethoxycarbonylamino)carbamate.

Molecular Properties

Compound Nameethyl N-(4-chlorophenyl)sulfonyl-N-(ethoxycarbonylamino)carbamate
PubChem CID132501068
Molecular FormulaC12H15ClN2O6S
Molecular Weight350.78 g/mol
Exact Mass350.03
IUPAC Nameethyl N-(4-chlorophenyl)sulfonyl-N-(ethoxycarbonylamino)carbamate
SMILESCCOC(=O)NN(C(=O)OCC)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O6S/c1-3-20-11(16)14-15(12(17)21-4-2)22(18,19)10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3,(H,14,16)
InChIKeyKKLROQKFDHOVNI-UHFFFAOYSA-N
XLogP2.15
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 52.15
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
4-chloro-N'-(3-methoxypropanoyl)benzenesulfonohydrazide
CID 1728424
Ethyl (4-chlorophenyl)sulfonyl[(ethoxycarbonyl)oxy]carbamate
CID 10360617
ethyl N-(ethoxycarbonylamino)-N-(4-fluorophenyl)sulfonylcarbamate
CID 132501069
1-Benzenesulfonyl-1,2-dicarbisopropoxy hydrazine
CID 20385926
ethyl N-(benzenesulfonyl)-N-(ethoxycarbonylamino)carbamate
CID 20385927
N'-(4-chlorophenyl)sulfonylacetohydrazide
CID 456823
Carbamic acid, [(2-chlorophenyl)sulfonyl]-, methyl ester
CID 4389137
Methyl (4-chlorophenyl)sulfonylcarbamate
CID 5013687
propan-2-yl N-(4-chlorophenyl)sulfonyl-N-(propan-2-yloxycarbonylamino)carbamate
CID 132501060

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-chlorophenyl)sulfonyl-N-(ethoxycarbonylamino)carbamate?
The IUPAC name of ethyl N-(4-chlorophenyl)sulfonyl-N-(ethoxycarbonylamino)carbamate (CID 132501068) is ethyl N-(4-chlorophenyl)sulfonyl-N-(ethoxycarbonylamino)carbamate.
What is the SMILES notation for ethyl N-(4-chlorophenyl)sulfonyl-N-(ethoxycarbonylamino)carbamate?
The canonical SMILES for ethyl N-(4-chlorophenyl)sulfonyl-N-(ethoxycarbonylamino)carbamate is CCOC(=O)NN(C(=O)OCC)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl N-(4-chlorophenyl)sulfonyl-N-(ethoxycarbonylamino)carbamate?
The InChIKey is KKLROQKFDHOVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O6S/c1-3-20-11(16)14-15(12(17)21-4-2)22(18,19)10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3,(H,14,16).
What are the key properties of ethyl N-(4-chlorophenyl)sulfonyl-N-(ethoxycarbonylamino)carbamate?
ethyl N-(4-chlorophenyl)sulfonyl-N-(ethoxycarbonylamino)carbamate has a molecular weight of 350.78 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-chlorophenyl)sulfonyl-N-(ethoxycarbonylamino)carbamate is sourced from PubChem (CID 132501068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).