tert-butyl N-[2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylethyl]carbamate

C17H26N2O6S2 — CID 84553647

IUPACtert-butyl N-[2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylethyl]carbamate
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)CSCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H26N2O6S2/c1-5-27(23,24)12-6-7-14(20)13(10-12)19-15(21)11-26-9-8-18-16(22)25-17(2,3)4/h6-7,10,20H,5,8-9,11H2,1-4H3,(H,18,22)(H,19,21)
InChIKeyJNSMORNKYCLEKI-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.38
Rot. Bonds8

About tert-butyl N-[2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylethyl]carbamate

tert-butyl N-[2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylethyl]carbamate (PubChem CID 84553647) has the molecular formula C17H26N2O6S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylethyl]carbamate
PubChem CID84553647
Molecular FormulaC17H26N2O6S2
Molecular Weight418.54 g/mol
Exact Mass418.12
IUPAC Nametert-butyl N-[2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylethyl]carbamate
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)CSCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H26N2O6S2/c1-5-27(23,24)12-6-7-14(20)13(10-12)19-15(21)11-26-9-8-18-16(22)25-17(2,3)4/h6-7,10,20H,5,8-9,11H2,1-4H3,(H,18,22)(H,19,21)
InChIKeyJNSMORNKYCLEKI-UHFFFAOYSA-N
XLogP2.38
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-(5-ethylsulfonyl-2-hydroxyphenyl)carbamate
CID 71211128
tert-butyl N-[2-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]sulfanylethyl]carbamate
CID 84553604
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
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(methylamino)acetamide
CID 120703363
tert-butyl N-[2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylethyl]carbamate
CID 84553746
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-propylsulfanylacetamide
CID 55823578
tert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553630
tert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553731
3-[(4-tert-butylphenyl)sulfonylamino]-N-(5-ethylsulfonyl-2-hydroxyphenyl)propanamide
CID 55464644
tert-butyl N-[2-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553596
tert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate
CID 84551861

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylethyl]carbamate (CID 84553647) is tert-butyl N-[2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylethyl]carbamate is CCS(=O)(=O)c1ccc(O)c(NC(=O)CSCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylethyl]carbamate?
The InChIKey is JNSMORNKYCLEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O6S2/c1-5-27(23,24)12-6-7-14(20)13(10-12)19-15(21)11-26-9-8-18-16(22)25-17(2,3)4/h6-7,10,20H,5,8-9,11H2,1-4H3,(H,18,22)(H,19,21).
What are the key properties of tert-butyl N-[2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylethyl]carbamate?
tert-butyl N-[2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylethyl]carbamate has a molecular weight of 418.54 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylethyl]carbamate is sourced from PubChem (CID 84553647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).