N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

C19H20FN3O4S — CID 8972352

IUPACN-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(/C=N\NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1F
InChIInChI=1S/C19H20FN3O4S/c1-27-18-8-7-14(11-17(18)20)13-21-22-19(24)15-5-4-6-16(12-15)28(25,26)23-9-2-3-10-23/h4-8,11-13H,2-3,9-10H2,1H3,(H,22,24)/b21-13-
InChIKeyFHQBNKYVGCLVAW-BKUYFWCQSA-N
MW405.45 g/mol
LogP2.38
Rot. Bonds6

About N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 8972352) has the molecular formula C19H20FN3O4S and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID8972352
Molecular FormulaC19H20FN3O4S
Molecular Weight405.45 g/mol
Exact Mass405.12
IUPAC NameN-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(/C=N\NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1F
InChIInChI=1S/C19H20FN3O4S/c1-27-18-8-7-14(11-17(18)20)13-21-22-19(24)15-5-4-6-16(12-15)28(25,26)23-9-2-3-10-23/h4-8,11-13H,2-3,9-10H2,1H3,(H,22,24)/b21-13-
InChIKeyFHQBNKYVGCLVAW-BKUYFWCQSA-N
XLogP2.38
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.38
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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Related Compounds

N-[(3,4-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2589241
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2589477
N-[(2,4-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2589258
N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 5099990
N-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6907579
N-(benzylideneamino)-3-piperidin-1-ylsulfonylbenzamide
CID 2589458
N-[(2,4-difluorophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2589534
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135622247
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 135757401
N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 24979668
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9466047
3-pyrrolidin-1-ylsulfonyl-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide
CID 3351049

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 8972352) is N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(/C=N\NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1F.
What is the InChIKey of N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is FHQBNKYVGCLVAW-BKUYFWCQSA-N. The full InChI is InChI=1S/C19H20FN3O4S/c1-27-18-8-7-14(11-17(18)20)13-21-22-19(24)15-5-4-6-16(12-15)28(25,26)23-9-2-3-10-23/h4-8,11-13H,2-3,9-10H2,1H3,(H,22,24)/b21-13-.
What are the key properties of N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 405.45 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 8972352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).