tert-butyl N-ethyl-N-[2-[[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-sulfamoylphenyl)sulfanylethyl]-methylamino]ethyl]carbamate

C25H36FN3O4S2 — CID 178150352

IUPACtert-butyl N-ethyl-N-[2-[[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-sulfamoylphenyl)sulfanylethyl]-methylamino]ethyl]carbamate
SMILESCCN(CCN(C)C[C@H](Sc1ccc(S(N)(=O)=O)cc1)c1ccc(C)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H36FN3O4S2/c1-7-29(24(30)33-25(3,4)5)15-14-28(6)17-23(19-9-8-18(2)22(26)16-19)34-20-10-12-21(13-11-20)35(27,31)32/h8-13,16,23H,7,14-15,17H2,1-6H3,(H2,27,31,32)/t23-/m0/s1
InChIKeyVAEBNJBRTOLVDE-QHCPKHFHSA-N
MW525.71 g/mol
LogP4.80
Rot. Bonds10

About tert-butyl N-ethyl-N-[2-[[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-sulfamoylphenyl)sulfanylethyl]-methylamino]ethyl]carbamate

tert-butyl N-ethyl-N-[2-[[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-sulfamoylphenyl)sulfanylethyl]-methylamino]ethyl]carbamate (PubChem CID 178150352) has the molecular formula C25H36FN3O4S2 and a molecular weight of 525.71 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[2-[[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-sulfamoylphenyl)sulfanylethyl]-methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[2-[[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-sulfamoylphenyl)sulfanylethyl]-methylamino]ethyl]carbamate
PubChem CID178150352
Molecular FormulaC25H36FN3O4S2
Molecular Weight525.71 g/mol
Exact Mass525.21
IUPAC Nametert-butyl N-ethyl-N-[2-[[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-sulfamoylphenyl)sulfanylethyl]-methylamino]ethyl]carbamate
SMILESCCN(CCN(C)C[C@H](Sc1ccc(S(N)(=O)=O)cc1)c1ccc(C)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H36FN3O4S2/c1-7-29(24(30)33-25(3,4)5)15-14-28(6)17-23(19-9-8-18(2)22(26)16-19)34-20-10-12-21(13-11-20)35(27,31)32/h8-13,16,23H,7,14-15,17H2,1-6H3,(H2,27,31,32)/t23-/m0/s1
InChIKeyVAEBNJBRTOLVDE-QHCPKHFHSA-N
XLogP4.80
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.71
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[2-[[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-sulfamoylphenyl)sulfanylethyl]-methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[2-[[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-sulfamoylphenyl)sulfanylethyl]-methylamino]ethyl]carbamate (CID 178150352) is tert-butyl N-ethyl-N-[2-[[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-sulfamoylphenyl)sulfanylethyl]-methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[2-[[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-sulfamoylphenyl)sulfanylethyl]-methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[2-[[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-sulfamoylphenyl)sulfanylethyl]-methylamino]ethyl]carbamate is CCN(CCN(C)C[C@H](Sc1ccc(S(N)(=O)=O)cc1)c1ccc(C)c(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[2-[[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-sulfamoylphenyl)sulfanylethyl]-methylamino]ethyl]carbamate?
The InChIKey is VAEBNJBRTOLVDE-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H36FN3O4S2/c1-7-29(24(30)33-25(3,4)5)15-14-28(6)17-23(19-9-8-18(2)22(26)16-19)34-20-10-12-21(13-11-20)35(27,31)32/h8-13,16,23H,7,14-15,17H2,1-6H3,(H2,27,31,32)/t23-/m0/s1.
What are the key properties of tert-butyl N-ethyl-N-[2-[[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-sulfamoylphenyl)sulfanylethyl]-methylamino]ethyl]carbamate?
tert-butyl N-ethyl-N-[2-[[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-sulfamoylphenyl)sulfanylethyl]-methylamino]ethyl]carbamate has a molecular weight of 525.71 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[2-[[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-sulfamoylphenyl)sulfanylethyl]-methylamino]ethyl]carbamate is sourced from PubChem (CID 178150352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).