N-[(Z)-(3,4-difluorophenyl)methylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide

C18H17F2N3O3S — CID 9466047

IUPACN-[(Z)-(3,4-difluorophenyl)methylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(N/N=C\c1ccc(F)c(F)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H17F2N3O3S/c19-16-8-3-13(11-17(16)20)12-21-22-18(24)14-4-6-15(7-5-14)27(25,26)23-9-1-2-10-23/h3-8,11-12H,1-2,9-10H2,(H,22,24)/b21-12-
InChIKeyNZAYSJAGPGKFQW-MTJSOVHGSA-N
MW393.42 g/mol
LogP2.51
Rot. Bonds5

About N-[(Z)-(3,4-difluorophenyl)methylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[(Z)-(3,4-difluorophenyl)methylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 9466047) has the molecular formula C18H17F2N3O3S and a molecular weight of 393.42 g/mol. Its IUPAC name is N-[(Z)-(3,4-difluorophenyl)methylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(Z)-(3,4-difluorophenyl)methylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID9466047
Molecular FormulaC18H17F2N3O3S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC NameN-[(Z)-(3,4-difluorophenyl)methylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(N/N=C\c1ccc(F)c(F)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H17F2N3O3S/c19-16-8-3-13(11-17(16)20)12-21-22-18(24)14-4-6-15(7-5-14)27(25,26)23-9-1-2-10-23/h3-8,11-12H,1-2,9-10H2,(H,22,24)/b21-12-
InChIKeyNZAYSJAGPGKFQW-MTJSOVHGSA-N
XLogP2.51
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

N-[(Z)-(3,4-difluorophenyl)methylideneamino]-4-fluorobenzamide
CID 9016709
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8972352
N-[(Z)-pyridin-2-ylmethylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9465847
N-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6907579
N-(benzylideneamino)-3-piperidin-1-ylsulfonylbenzamide
CID 2589458
N-[2-[(2Z)-2-benzylidenehydrazinyl]-2-oxoethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 6034339
N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 5099990
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2704882
N-[(2,4-difluorophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2589534
N-[(3,4-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2589241
N-(2,4-difluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 1355774
3,4-dichloro-N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]benzamide
CID 126072342

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,4-difluorophenyl)methylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(Z)-(3,4-difluorophenyl)methylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 9466047) is N-[(Z)-(3,4-difluorophenyl)methylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(Z)-(3,4-difluorophenyl)methylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(Z)-(3,4-difluorophenyl)methylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide is O=C(N/N=C\c1ccc(F)c(F)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[(Z)-(3,4-difluorophenyl)methylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is NZAYSJAGPGKFQW-MTJSOVHGSA-N. The full InChI is InChI=1S/C18H17F2N3O3S/c19-16-8-3-13(11-17(16)20)12-21-22-18(24)14-4-6-15(7-5-14)27(25,26)23-9-1-2-10-23/h3-8,11-12H,1-2,9-10H2,(H,22,24)/b21-12-.
What are the key properties of N-[(Z)-(3,4-difluorophenyl)methylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 393.42 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,4-difluorophenyl)methylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 9466047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).