ethyl N-[4-(diethylaminomethyl)-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate

C23H29N5O4S — CID 72737193

IUPACethyl N-[4-(diethylaminomethyl)-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)c1ccc(CN(CC)CC)cc1-c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C23H29N5O4S/c1-4-27(5-2)14-19-9-12-22(33(30,31)26-23(29)32-6-3)21(13-19)20-10-7-18(8-11-20)15-28-17-24-16-25-28/h7-13,16-17H,4-6,14-15H2,1-3H3,(H,26,29)
InChIKeyCIXITUJMVBMSRJ-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.27
Rot. Bonds10

About ethyl N-[4-(diethylaminomethyl)-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate

ethyl N-[4-(diethylaminomethyl)-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate (PubChem CID 72737193) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is ethyl N-[4-(diethylaminomethyl)-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Nameethyl N-[4-(diethylaminomethyl)-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate
PubChem CID72737193
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Nameethyl N-[4-(diethylaminomethyl)-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)c1ccc(CN(CC)CC)cc1-c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C23H29N5O4S/c1-4-27(5-2)14-19-9-12-22(33(30,31)26-23(29)32-6-3)21(13-19)20-10-7-18(8-11-20)15-28-17-24-16-25-28/h7-13,16-17H,4-6,14-15H2,1-3H3,(H,26,29)
InChIKeyCIXITUJMVBMSRJ-UHFFFAOYSA-N
XLogP3.27
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(diethylaminomethyl)-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate?
The IUPAC name of ethyl N-[4-(diethylaminomethyl)-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate (CID 72737193) is ethyl N-[4-(diethylaminomethyl)-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate.
What is the SMILES notation for ethyl N-[4-(diethylaminomethyl)-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate?
The canonical SMILES for ethyl N-[4-(diethylaminomethyl)-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate is CCOC(=O)NS(=O)(=O)c1ccc(CN(CC)CC)cc1-c1ccc(Cn2cncn2)cc1.
What is the InChIKey of ethyl N-[4-(diethylaminomethyl)-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate?
The InChIKey is CIXITUJMVBMSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-4-27(5-2)14-19-9-12-22(33(30,31)26-23(29)32-6-3)21(13-19)20-10-7-18(8-11-20)15-28-17-24-16-25-28/h7-13,16-17H,4-6,14-15H2,1-3H3,(H,26,29).
What are the key properties of ethyl N-[4-(diethylaminomethyl)-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate?
ethyl N-[4-(diethylaminomethyl)-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate has a molecular weight of 471.58 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(diethylaminomethyl)-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 72737193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).