tert-butyl N-[2-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate

C21H25ClN2O4S — CID 84553596

IUPACtert-butyl N-[2-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C21H25ClN2O4S/c1-21(2,3)28-20(26)23-11-12-29-14-19(25)24-17-13-15(22)9-10-18(17)27-16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyJWWHBGLKSHGPIG-UHFFFAOYSA-N
MW436.96 g/mol
LogP5.33
Rot. Bonds8

About tert-butyl N-[2-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate

tert-butyl N-[2-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate (PubChem CID 84553596) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate
PubChem CID84553596
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Nametert-butyl N-[2-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C21H25ClN2O4S/c1-21(2,3)28-20(26)23-11-12-29-14-19(25)24-17-13-15(22)9-10-18(17)27-16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyJWWHBGLKSHGPIG-UHFFFAOYSA-N
XLogP5.33
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.96
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553736
tert-butyl N-[2-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553641
2-(4-acetamidophenyl)sulfanyl-N-(5-chloro-2-phenoxyphenyl)acetamide
CID 24676484
1-(5-chloro-2-phenoxyphenyl)-3-propylurea
CID 100748519
[2-(tert-butylamino)-2-oxoethyl]-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]-methylazanium
CID 8767029
tert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate
CID 84551861
N-(5-chloro-2-phenoxyphenyl)-3-phenylpropanamide
CID 2212566
N-(5-chloro-2-phenoxyphenyl)benzamide
CID 956230
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[5-chloro-2-(3-methoxyphenoxy)phenyl]acetamide
CID 100655365
N-(5-chloro-2-phenoxyphenyl)-2-(2-methylpiperidin-1-yl)acetamide
CID 16554809
tert-butyl N-[2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanylethyl]carbamate
CID 84557447
N-(5-chloro-2-phenoxyphenyl)-3-(2,6-dimethoxyphenyl)propanamide
CID 100789597

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate (CID 84553596) is tert-butyl N-[2-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate is CC(C)(C)OC(=O)NCCSCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1.
What is the InChIKey of tert-butyl N-[2-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate?
The InChIKey is JWWHBGLKSHGPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-21(2,3)28-20(26)23-11-12-29-14-19(25)24-17-13-15(22)9-10-18(17)27-16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of tert-butyl N-[2-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate?
tert-butyl N-[2-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate has a molecular weight of 436.96 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate is sourced from PubChem (CID 84553596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).