tert-butyl N-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl]-N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate

C38H44ClF2NO5S2 — CID 59750723

IUPACtert-butyl N-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl]-N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCOS(c1ccccc1)(c1ccccc1)C(C)(C)C)CCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C38H44ClF2NO5S2/c1-37(2,3)47-36(43)42(25-26-46-48(38(4,5)6,30-13-9-7-10-14-30)31-15-11-8-12-16-31)24-23-35(33-27-29(40)19-22-34(33)41)49(44,45)32-20-17-28(39)18-21-32/h7-22,27,35H,23-26H2,1-6H3
InChIKeyOMTDOWZNCMXCHP-UHFFFAOYSA-N
MW732.36 g/mol
LogP10.41
Rot. Bonds12

About tert-butyl N-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl]-N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate

tert-butyl N-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl]-N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate (PubChem CID 59750723) has the molecular formula C38H44ClF2NO5S2 and a molecular weight of 732.36 g/mol. Its IUPAC name is tert-butyl N-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl]-N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl]-N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate
PubChem CID59750723
Molecular FormulaC38H44ClF2NO5S2
Molecular Weight732.36 g/mol
Exact Mass731.23
IUPAC Nametert-butyl N-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl]-N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCOS(c1ccccc1)(c1ccccc1)C(C)(C)C)CCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C38H44ClF2NO5S2/c1-37(2,3)47-36(43)42(25-26-46-48(38(4,5)6,30-13-9-7-10-14-30)31-15-11-8-12-16-31)24-23-35(33-27-29(40)19-22-34(33)41)49(44,45)32-20-17-28(39)18-21-32/h7-22,27,35H,23-26H2,1-6H3
InChIKeyOMTDOWZNCMXCHP-UHFFFAOYSA-N
XLogP10.41
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.36
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl]-N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl]-N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate (CID 59750723) is tert-butyl N-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl]-N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl]-N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl]-N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate is CC(C)(C)OC(=O)N(CCOS(c1ccccc1)(c1ccccc1)C(C)(C)C)CCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl]-N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate?
The InChIKey is OMTDOWZNCMXCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClF2NO5S2/c1-37(2,3)47-36(43)42(25-26-46-48(38(4,5)6,30-13-9-7-10-14-30)31-15-11-8-12-16-31)24-23-35(33-27-29(40)19-22-34(33)41)49(44,45)32-20-17-28(39)18-21-32/h7-22,27,35H,23-26H2,1-6H3.
What are the key properties of tert-butyl N-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl]-N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate?
tert-butyl N-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl]-N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate has a molecular weight of 732.36 g/mol, XLogP of 10.41, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl]-N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate is sourced from PubChem (CID 59750723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).