N-benzylsulfonyl-1-[2-(2,5-difluorophenyl)acetyl]-2-methylazetidine-2-carboxamide

C20H20F2N2O4S — CID 46942994

IUPACN-benzylsulfonyl-1-[2-(2,5-difluorophenyl)acetyl]-2-methylazetidine-2-carboxamide
SMILESCC1(C(=O)NS(=O)(=O)Cc2ccccc2)CCN1C(=O)Cc1cc(F)ccc1F
InChIInChI=1S/C20H20F2N2O4S/c1-20(19(26)23-29(27,28)13-14-5-3-2-4-6-14)9-10-24(20)18(25)12-15-11-16(21)7-8-17(15)22/h2-8,11H,9-10,12-13H2,1H3,(H,23,26)
InChIKeyVFDADCQZWVLBDC-UHFFFAOYSA-N
MW422.45 g/mol
LogP2.14
Rot. Bonds6

About N-benzylsulfonyl-1-[2-(2,5-difluorophenyl)acetyl]-2-methylazetidine-2-carboxamide

N-benzylsulfonyl-1-[2-(2,5-difluorophenyl)acetyl]-2-methylazetidine-2-carboxamide (PubChem CID 46942994) has the molecular formula C20H20F2N2O4S and a molecular weight of 422.45 g/mol. Its IUPAC name is N-benzylsulfonyl-1-[2-(2,5-difluorophenyl)acetyl]-2-methylazetidine-2-carboxamide.

Molecular Properties

Compound NameN-benzylsulfonyl-1-[2-(2,5-difluorophenyl)acetyl]-2-methylazetidine-2-carboxamide
PubChem CID46942994
Molecular FormulaC20H20F2N2O4S
Molecular Weight422.45 g/mol
Exact Mass422.11
IUPAC NameN-benzylsulfonyl-1-[2-(2,5-difluorophenyl)acetyl]-2-methylazetidine-2-carboxamide
SMILESCC1(C(=O)NS(=O)(=O)Cc2ccccc2)CCN1C(=O)Cc1cc(F)ccc1F
InChIInChI=1S/C20H20F2N2O4S/c1-20(19(26)23-29(27,28)13-14-5-3-2-4-6-14)9-10-24(20)18(25)12-15-11-16(21)7-8-17(15)22/h2-8,11H,9-10,12-13H2,1H3,(H,23,26)
InChIKeyVFDADCQZWVLBDC-UHFFFAOYSA-N
XLogP2.14
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzylsulfonyl-1-[2-(2,5-difluorophenyl)acetyl]-2-methylazetidine-2-carboxamide?
The IUPAC name of N-benzylsulfonyl-1-[2-(2,5-difluorophenyl)acetyl]-2-methylazetidine-2-carboxamide (CID 46942994) is N-benzylsulfonyl-1-[2-(2,5-difluorophenyl)acetyl]-2-methylazetidine-2-carboxamide.
What is the SMILES notation for N-benzylsulfonyl-1-[2-(2,5-difluorophenyl)acetyl]-2-methylazetidine-2-carboxamide?
The canonical SMILES for N-benzylsulfonyl-1-[2-(2,5-difluorophenyl)acetyl]-2-methylazetidine-2-carboxamide is CC1(C(=O)NS(=O)(=O)Cc2ccccc2)CCN1C(=O)Cc1cc(F)ccc1F.
What is the InChIKey of N-benzylsulfonyl-1-[2-(2,5-difluorophenyl)acetyl]-2-methylazetidine-2-carboxamide?
The InChIKey is VFDADCQZWVLBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4S/c1-20(19(26)23-29(27,28)13-14-5-3-2-4-6-14)9-10-24(20)18(25)12-15-11-16(21)7-8-17(15)22/h2-8,11H,9-10,12-13H2,1H3,(H,23,26).
What are the key properties of N-benzylsulfonyl-1-[2-(2,5-difluorophenyl)acetyl]-2-methylazetidine-2-carboxamide?
N-benzylsulfonyl-1-[2-(2,5-difluorophenyl)acetyl]-2-methylazetidine-2-carboxamide has a molecular weight of 422.45 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfonyl-1-[2-(2,5-difluorophenyl)acetyl]-2-methylazetidine-2-carboxamide is sourced from PubChem (CID 46942994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).