1-[(1,1-dioxothietan-3-yl)carbamoyloxy]ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate

C17H23BrN2O8S — CID 168944990

IUPAC1-[(1,1-dioxothietan-3-yl)carbamoyloxy]ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
SMILESCOc1cc(CCNC(=O)OC(C)OC(=O)NC2CS(=O)(=O)C2)c(OC)cc1Br
InChIInChI=1S/C17H23BrN2O8S/c1-10(28-17(22)20-12-8-29(23,24)9-12)27-16(21)19-5-4-11-6-15(26-3)13(18)7-14(11)25-2/h6-7,10,12H,4-5,8-9H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyBLYNUSKBIVADKY-UHFFFAOYSA-N
MW495.35 g/mol
LogP1.60
Rot. Bonds8

About 1-[(1,1-dioxothietan-3-yl)carbamoyloxy]ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate

1-[(1,1-dioxothietan-3-yl)carbamoyloxy]ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate (PubChem CID 168944990) has the molecular formula C17H23BrN2O8S and a molecular weight of 495.35 g/mol. Its IUPAC name is 1-[(1,1-dioxothietan-3-yl)carbamoyloxy]ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Name1-[(1,1-dioxothietan-3-yl)carbamoyloxy]ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
PubChem CID168944990
Molecular FormulaC17H23BrN2O8S
Molecular Weight495.35 g/mol
Exact Mass494.04
IUPAC Name1-[(1,1-dioxothietan-3-yl)carbamoyloxy]ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
SMILESCOc1cc(CCNC(=O)OC(C)OC(=O)NC2CS(=O)(=O)C2)c(OC)cc1Br
InChIInChI=1S/C17H23BrN2O8S/c1-10(28-17(22)20-12-8-29(23,24)9-12)27-16(21)19-5-4-11-6-15(26-3)13(18)7-14(11)25-2/h6-7,10,12H,4-5,8-9H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyBLYNUSKBIVADKY-UHFFFAOYSA-N
XLogP1.60
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.35
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethylcarbamoyloxymethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
CID 168944840
N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 14566888
N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide
CID 168945007
(2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide
CID 168944871
[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl] acetate
CID 168944737
N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]-2,2-dimethylpropanamide
CID 168944959
[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl]methyl 2,2-dimethylpropanoate
CID 168944732
3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 168944808
propyl N-[2-(4-bromo-2-hydroxy-5-methoxyphenyl)ethyl]carbamate
CID 168944771
2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
CID 168944996
methyl N-[2-[2-[[4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]ethyl]carbamate
CID 101093576
N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide
CID 14566891

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothietan-3-yl)carbamoyloxy]ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate?
The IUPAC name of 1-[(1,1-dioxothietan-3-yl)carbamoyloxy]ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate (CID 168944990) is 1-[(1,1-dioxothietan-3-yl)carbamoyloxy]ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate.
What is the SMILES notation for 1-[(1,1-dioxothietan-3-yl)carbamoyloxy]ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate?
The canonical SMILES for 1-[(1,1-dioxothietan-3-yl)carbamoyloxy]ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate is COc1cc(CCNC(=O)OC(C)OC(=O)NC2CS(=O)(=O)C2)c(OC)cc1Br.
What is the InChIKey of 1-[(1,1-dioxothietan-3-yl)carbamoyloxy]ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate?
The InChIKey is BLYNUSKBIVADKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O8S/c1-10(28-17(22)20-12-8-29(23,24)9-12)27-16(21)19-5-4-11-6-15(26-3)13(18)7-14(11)25-2/h6-7,10,12H,4-5,8-9H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of 1-[(1,1-dioxothietan-3-yl)carbamoyloxy]ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate?
1-[(1,1-dioxothietan-3-yl)carbamoyloxy]ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate has a molecular weight of 495.35 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothietan-3-yl)carbamoyloxy]ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 168944990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).