4-fluoro-N-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylideneamino]benzenesulfonamide

C19H22FN3O3S2 — CID 1007976

IUPAC4-fluoro-N-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylideneamino]benzenesulfonamide
SMILESCOc1ccc(C=NNS(=O)(=O)c2ccc(F)cc2)cc1CN1CCSCC1
InChIInChI=1S/C19H22FN3O3S2/c1-26-19-7-2-15(12-16(19)14-23-8-10-27-11-9-23)13-21-22-28(24,25)18-5-3-17(20)4-6-18/h2-7,12-13,22H,8-11,14H2,1H3
InChIKeyHPSFHLYYXBEUPL-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.70
Rot. Bonds7

About 4-fluoro-N-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylideneamino]benzenesulfonamide

4-fluoro-N-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylideneamino]benzenesulfonamide (PubChem CID 1007976) has the molecular formula C19H22FN3O3S2 and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-fluoro-N-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylideneamino]benzenesulfonamide
PubChem CID1007976
Molecular FormulaC19H22FN3O3S2
Molecular Weight423.54 g/mol
Exact Mass423.11
IUPAC Name4-fluoro-N-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylideneamino]benzenesulfonamide
SMILESCOc1ccc(C=NNS(=O)(=O)c2ccc(F)cc2)cc1CN1CCSCC1
InChIInChI=1S/C19H22FN3O3S2/c1-26-19-7-2-15(12-16(19)14-23-8-10-27-11-9-23)13-21-22-28(24,25)18-5-3-17(20)4-6-18/h2-7,12-13,22H,8-11,14H2,1H3
InChIKeyHPSFHLYYXBEUPL-UHFFFAOYSA-N
XLogP2.70
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-fluoro-N-[(Z)-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]methylideneamino]benzenesulfonamide
CID 5431510
2,5-dichloro-N-[(Z)-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]benzenesulfonamide
CID 23095152
ethyl N-[[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]carbamate
CID 4186920
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516421
N-[(E)-(3-fluorophenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 110517477
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 136873420
N-[(E)-(3-chloro-4-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 6872847
1-(4-fluorophenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 9036604
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 5415311
N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzenesulfonamide
CID 124605419
4-ethoxy-N-[(4-fluorophenyl)methylideneamino]benzenesulfonamide
CID 2643152
4-[(5-bromo-2-methoxyphenyl)methyl]thiomorpholine
CID 763011

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylideneamino]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylideneamino]benzenesulfonamide (CID 1007976) is 4-fluoro-N-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylideneamino]benzenesulfonamide is COc1ccc(C=NNS(=O)(=O)c2ccc(F)cc2)cc1CN1CCSCC1.
What is the InChIKey of 4-fluoro-N-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylideneamino]benzenesulfonamide?
The InChIKey is HPSFHLYYXBEUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S2/c1-26-19-7-2-15(12-16(19)14-23-8-10-27-11-9-23)13-21-22-28(24,25)18-5-3-17(20)4-6-18/h2-7,12-13,22H,8-11,14H2,1H3.
What are the key properties of 4-fluoro-N-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylideneamino]benzenesulfonamide?
4-fluoro-N-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylideneamino]benzenesulfonamide has a molecular weight of 423.54 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 1007976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).