benzyl N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]carbamate

C17H20N4O5S — CID 91814583

IUPACbenzyl N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]carbamate
SMILESCn1ccnc1S(=O)(=O)C1CN(C(=O)CNC(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H20N4O5S/c1-20-8-7-18-16(20)27(24,25)14-10-21(11-14)15(22)9-19-17(23)26-12-13-5-3-2-4-6-13/h2-8,14H,9-12H2,1H3,(H,19,23)
InChIKeyYTHJTENKWSHFIX-UHFFFAOYSA-N
MW392.44 g/mol
LogP0.33
Rot. Bonds6

About benzyl N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]carbamate

benzyl N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 91814583) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is benzyl N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]carbamate
PubChem CID91814583
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Namebenzyl N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]carbamate
SMILESCn1ccnc1S(=O)(=O)C1CN(C(=O)CNC(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H20N4O5S/c1-20-8-7-18-16(20)27(24,25)14-10-21(11-14)15(22)9-19-17(23)26-12-13-5-3-2-4-6-13/h2-8,14H,9-12H2,1H3,(H,19,23)
InChIKeyYTHJTENKWSHFIX-UHFFFAOYSA-N
XLogP0.33
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]carbamate (CID 91814583) is benzyl N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]carbamate is Cn1ccnc1S(=O)(=O)C1CN(C(=O)CNC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is YTHJTENKWSHFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-20-8-7-18-16(20)27(24,25)14-10-21(11-14)15(22)9-19-17(23)26-12-13-5-3-2-4-6-13/h2-8,14H,9-12H2,1H3,(H,19,23).
What are the key properties of benzyl N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]carbamate?
benzyl N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 392.44 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 91814583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).