tert-butyl N-[2-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylethyl]carbamate

C15H20Cl2N2O3S — CID 84553641

IUPACtert-butyl N-[2-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C15H20Cl2N2O3S/c1-15(2,3)22-14(21)18-7-8-23-9-12(20)19-11-6-4-5-10(16)13(11)17/h4-6H,7-9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyZXQVPUSZBDTGOZ-UHFFFAOYSA-N
MW379.31 g/mol
LogP4.19
Rot. Bonds6

About tert-butyl N-[2-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylethyl]carbamate

tert-butyl N-[2-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylethyl]carbamate (PubChem CID 84553641) has the molecular formula C15H20Cl2N2O3S and a molecular weight of 379.31 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylethyl]carbamate
PubChem CID84553641
Molecular FormulaC15H20Cl2N2O3S
Molecular Weight379.31 g/mol
Exact Mass378.06
IUPAC Nametert-butyl N-[2-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C15H20Cl2N2O3S/c1-15(2,3)22-14(21)18-7-8-23-9-12(20)19-11-6-4-5-10(16)13(11)17/h4-6H,7-9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyZXQVPUSZBDTGOZ-UHFFFAOYSA-N
XLogP4.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate
CID 84551688
tert-butyl N-[2-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553596
tert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553630
tert-butyl N-[2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553736
tert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate
CID 84551861
tert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate
CID 9032052
tert-butyl N-[2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylethyl]carbamate
CID 84553746
N-(2,3-dichlorophenyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 51158819
tert-butyl N-[2-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]sulfanylethyl]carbamate
CID 84553604
tert-butyl N-[2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553647
tert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate
CID 112702215
tert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553731

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylethyl]carbamate (CID 84553641) is tert-butyl N-[2-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylethyl]carbamate is CC(C)(C)OC(=O)NCCSCC(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of tert-butyl N-[2-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylethyl]carbamate?
The InChIKey is ZXQVPUSZBDTGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O3S/c1-15(2,3)22-14(21)18-7-8-23-9-12(20)19-11-6-4-5-10(16)13(11)17/h4-6H,7-9H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of tert-butyl N-[2-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylethyl]carbamate?
tert-butyl N-[2-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylethyl]carbamate has a molecular weight of 379.31 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylethyl]carbamate is sourced from PubChem (CID 84553641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).