tert-butyl N-(benzenesulfonyl)-N-[3-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]carbamate

C21H22F3N3O4S — CID 67953998

IUPACtert-butyl N-(benzenesulfonyl)-N-[3-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]carbamate
SMILESCCc1c(N(C(=O)OC(C)(C)C)S(=O)(=O)c2ccccc2)nc2c(C(F)(F)F)cccn12
InChIInChI=1S/C21H22F3N3O4S/c1-5-16-18(25-17-15(21(22,23)24)12-9-13-26(16)17)27(19(28)31-20(2,3)4)32(29,30)14-10-7-6-8-11-14/h6-13H,5H2,1-4H3
InChIKeyKVXWTOULDJGIOU-UHFFFAOYSA-N
MW469.49 g/mol
LogP5.05
Rot. Bonds4

About tert-butyl N-(benzenesulfonyl)-N-[3-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]carbamate

tert-butyl N-(benzenesulfonyl)-N-[3-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]carbamate (PubChem CID 67953998) has the molecular formula C21H22F3N3O4S and a molecular weight of 469.49 g/mol. Its IUPAC name is tert-butyl N-(benzenesulfonyl)-N-[3-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(benzenesulfonyl)-N-[3-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]carbamate
PubChem CID67953998
Molecular FormulaC21H22F3N3O4S
Molecular Weight469.49 g/mol
Exact Mass469.13
IUPAC Nametert-butyl N-(benzenesulfonyl)-N-[3-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]carbamate
SMILESCCc1c(N(C(=O)OC(C)(C)C)S(=O)(=O)c2ccccc2)nc2c(C(F)(F)F)cccn12
InChIInChI=1S/C21H22F3N3O4S/c1-5-16-18(25-17-15(21(22,23)24)12-9-13-26(16)17)27(19(28)31-20(2,3)4)32(29,30)14-10-7-6-8-11-14/h6-13H,5H2,1-4H3
InChIKeyKVXWTOULDJGIOU-UHFFFAOYSA-N
XLogP5.05
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(benzenesulfonyl)-N-[3-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]carbamate?
The IUPAC name of tert-butyl N-(benzenesulfonyl)-N-[3-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]carbamate (CID 67953998) is tert-butyl N-(benzenesulfonyl)-N-[3-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-(benzenesulfonyl)-N-[3-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-(benzenesulfonyl)-N-[3-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]carbamate is CCc1c(N(C(=O)OC(C)(C)C)S(=O)(=O)c2ccccc2)nc2c(C(F)(F)F)cccn12.
What is the InChIKey of tert-butyl N-(benzenesulfonyl)-N-[3-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]carbamate?
The InChIKey is KVXWTOULDJGIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4S/c1-5-16-18(25-17-15(21(22,23)24)12-9-13-26(16)17)27(19(28)31-20(2,3)4)32(29,30)14-10-7-6-8-11-14/h6-13H,5H2,1-4H3.
What are the key properties of tert-butyl N-(benzenesulfonyl)-N-[3-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]carbamate?
tert-butyl N-(benzenesulfonyl)-N-[3-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]carbamate has a molecular weight of 469.49 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(benzenesulfonyl)-N-[3-ethyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]carbamate is sourced from PubChem (CID 67953998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).