benzyl 3-(chlorosulfonylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate

C16H15ClF3N3O4S — CID 125452006

IUPACbenzyl 3-(chlorosulfonylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
SMILESO=C(OCc1ccccc1)N1CCn2c(nc(C(F)(F)F)c2CS(=O)(=O)Cl)C1
InChIInChI=1S/C16H15ClF3N3O4S/c17-28(25,26)10-12-14(16(18,19)20)21-13-8-22(6-7-23(12)13)15(24)27-9-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyGEIJBRQRQNAJIV-UHFFFAOYSA-N
MW437.83 g/mol
LogP3.12
Rot. Bonds4

About benzyl 3-(chlorosulfonylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate

benzyl 3-(chlorosulfonylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate (PubChem CID 125452006) has the molecular formula C16H15ClF3N3O4S and a molecular weight of 437.83 g/mol. Its IUPAC name is benzyl 3-(chlorosulfonylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(chlorosulfonylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
PubChem CID125452006
Molecular FormulaC16H15ClF3N3O4S
Molecular Weight437.83 g/mol
Exact Mass437.04
IUPAC Namebenzyl 3-(chlorosulfonylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
SMILESO=C(OCc1ccccc1)N1CCn2c(nc(C(F)(F)F)c2CS(=O)(=O)Cl)C1
InChIInChI=1S/C16H15ClF3N3O4S/c17-28(25,26)10-12-14(16(18,19)20)21-13-8-22(6-7-23(12)13)15(24)27-9-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyGEIJBRQRQNAJIV-UHFFFAOYSA-N
XLogP3.12
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.83
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 3-(fluorosulfonylmethyl)-2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 165459239
benzyl 2-[(2R)-butan-2-yl]-3-(chloromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 125452882
7-phenylmethoxycarbonyl-2-propan-2-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylic acid
CID 125455073
7-phenylmethoxycarbonyl-2-propyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylic acid
CID 125451270
benzyl 3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 58417718
benzyl 2-iodo-3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;3-methyl-7-phenylmethoxycarbonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid
CID 157239694
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
[3,5-bis(trifluoromethyl)phenyl]methyl 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 86346115
benzyl 3-[(1S)-1-amino-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;hydrochloride
CID 159637984
benzyl 3-(1-amino-2-phenylmethoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;hydrochloride
CID 159637985
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(chlorosulfonylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of benzyl 3-(chlorosulfonylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate (CID 125452006) is benzyl 3-(chlorosulfonylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for benzyl 3-(chlorosulfonylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for benzyl 3-(chlorosulfonylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate is O=C(OCc1ccccc1)N1CCn2c(nc(C(F)(F)F)c2CS(=O)(=O)Cl)C1.
What is the InChIKey of benzyl 3-(chlorosulfonylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is GEIJBRQRQNAJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O4S/c17-28(25,26)10-12-14(16(18,19)20)21-13-8-22(6-7-23(12)13)15(24)27-9-11-4-2-1-3-5-11/h1-5H,6-10H2.
What are the key properties of benzyl 3-(chlorosulfonylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
benzyl 3-(chlorosulfonylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 437.83 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(chlorosulfonylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 125452006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).