tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)-ethylsulfamoyl]phenyl]-N-methylcarbamate;ethane

C23H39N3O4S — CID 142012065

IUPACtert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)-ethylsulfamoyl]phenyl]-N-methylcarbamate;ethane
SMILESCC.CCN(CC(C)(C)CCC#N)S(=O)(=O)c1cccc(N(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H33N3O4S.C2H6/c1-8-24(16-21(5,6)13-10-14-22)29(26,27)18-12-9-11-17(15-18)23(7)19(25)28-20(2,3)4;1-2/h9,11-12,15H,8,10,13,16H2,1-7H3;1-2H3
InChIKeyLMHDKXDNHZZZCC-UHFFFAOYSA-N
MW453.65 g/mol
LogP5.42
Rot. Bonds8

About tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)-ethylsulfamoyl]phenyl]-N-methylcarbamate;ethane

tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)-ethylsulfamoyl]phenyl]-N-methylcarbamate;ethane (PubChem CID 142012065) has the molecular formula C23H39N3O4S and a molecular weight of 453.65 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)-ethylsulfamoyl]phenyl]-N-methylcarbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)-ethylsulfamoyl]phenyl]-N-methylcarbamate;ethane
PubChem CID142012065
Molecular FormulaC23H39N3O4S
Molecular Weight453.65 g/mol
Exact Mass453.27
IUPAC Nametert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)-ethylsulfamoyl]phenyl]-N-methylcarbamate;ethane
SMILESCC.CCN(CC(C)(C)CCC#N)S(=O)(=O)c1cccc(N(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H33N3O4S.C2H6/c1-8-24(16-21(5,6)13-10-14-22)29(26,27)18-12-9-11-17(15-18)23(7)19(25)28-20(2,3)4;1-2/h9,11-12,15H,8,10,13,16H2,1-7H3;1-2H3
InChIKeyLMHDKXDNHZZZCC-UHFFFAOYSA-N
XLogP5.42
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.65
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)-ethylsulfamoyl]phenyl]-N-methylcarbamate;ethane?
The IUPAC name of tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)-ethylsulfamoyl]phenyl]-N-methylcarbamate;ethane (CID 142012065) is tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)-ethylsulfamoyl]phenyl]-N-methylcarbamate;ethane.
What is the SMILES notation for tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)-ethylsulfamoyl]phenyl]-N-methylcarbamate;ethane?
The canonical SMILES for tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)-ethylsulfamoyl]phenyl]-N-methylcarbamate;ethane is CC.CCN(CC(C)(C)CCC#N)S(=O)(=O)c1cccc(N(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)-ethylsulfamoyl]phenyl]-N-methylcarbamate;ethane?
The InChIKey is LMHDKXDNHZZZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4S.C2H6/c1-8-24(16-21(5,6)13-10-14-22)29(26,27)18-12-9-11-17(15-18)23(7)19(25)28-20(2,3)4;1-2/h9,11-12,15H,8,10,13,16H2,1-7H3;1-2H3.
What are the key properties of tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)-ethylsulfamoyl]phenyl]-N-methylcarbamate;ethane?
tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)-ethylsulfamoyl]phenyl]-N-methylcarbamate;ethane has a molecular weight of 453.65 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)-ethylsulfamoyl]phenyl]-N-methylcarbamate;ethane is sourced from PubChem (CID 142012065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).