N-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

C19H19F2N3O4S — CID 2340624

IUPACN-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NN=Cc1ccccc1OC(F)F)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H19F2N3O4S/c20-19(21)28-17-9-2-1-6-15(17)13-22-23-18(25)14-7-5-8-16(12-14)29(26,27)24-10-3-4-11-24/h1-2,5-9,12-13,19H,3-4,10-11H2,(H,23,25)
InChIKeyDTEZDSSSMATLCD-UHFFFAOYSA-N
MW423.44 g/mol
LogP2.84
Rot. Bonds7

About N-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 2340624) has the molecular formula C19H19F2N3O4S and a molecular weight of 423.44 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID2340624
Molecular FormulaC19H19F2N3O4S
Molecular Weight423.44 g/mol
Exact Mass423.11
IUPAC NameN-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NN=Cc1ccccc1OC(F)F)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H19F2N3O4S/c20-19(21)28-17-9-2-1-6-15(17)13-22-23-18(25)14-7-5-8-16(12-14)29(26,27)24-10-3-4-11-24/h1-2,5-9,12-13,19H,3-4,10-11H2,(H,23,25)
InChIKeyDTEZDSSSMATLCD-UHFFFAOYSA-N
XLogP2.84
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 2340624) is N-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is O=C(NN=Cc1ccccc1OC(F)F)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is DTEZDSSSMATLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O4S/c20-19(21)28-17-9-2-1-6-15(17)13-22-23-18(25)14-7-5-8-16(12-14)29(26,27)24-10-3-4-11-24/h1-2,5-9,12-13,19H,3-4,10-11H2,(H,23,25).
What are the key properties of N-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 423.44 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2340624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).