3-[4-[3-fluoro-4-(methyliminomethyl)phenyl]piperazine-1-carbonyl]-4-(3-hydroxypiperidin-1-yl)-N-methylbenzenesulfonamide

C25H32FN5O4S — CID 143013351

IUPAC3-[4-[3-fluoro-4-(methyliminomethyl)phenyl]piperazine-1-carbonyl]-4-(3-hydroxypiperidin-1-yl)-N-methylbenzenesulfonamide
SMILESC/N=C/c1ccc(N2CCN(C(=O)c3cc(S(=O)(=O)NC)ccc3N3CCCC(O)C3)CC2)cc1F
InChIInChI=1S/C25H32FN5O4S/c1-27-16-18-5-6-19(14-23(18)26)29-10-12-30(13-11-29)25(33)22-15-21(36(34,35)28-2)7-8-24(22)31-9-3-4-20(32)17-31/h5-8,14-16,20,28,32H,3-4,9-13,17H2,1-2H3/b27-16+
InChIKeyFDDMFCDTJKCWPA-JVWAILMASA-N
MW517.63 g/mol
LogP1.71
Rot. Bonds6

About 3-[4-[3-fluoro-4-(methyliminomethyl)phenyl]piperazine-1-carbonyl]-4-(3-hydroxypiperidin-1-yl)-N-methylbenzenesulfonamide

3-[4-[3-fluoro-4-(methyliminomethyl)phenyl]piperazine-1-carbonyl]-4-(3-hydroxypiperidin-1-yl)-N-methylbenzenesulfonamide (PubChem CID 143013351) has the molecular formula C25H32FN5O4S and a molecular weight of 517.63 g/mol. Its IUPAC name is 3-[4-[3-fluoro-4-(methyliminomethyl)phenyl]piperazine-1-carbonyl]-4-(3-hydroxypiperidin-1-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-[3-fluoro-4-(methyliminomethyl)phenyl]piperazine-1-carbonyl]-4-(3-hydroxypiperidin-1-yl)-N-methylbenzenesulfonamide
PubChem CID143013351
Molecular FormulaC25H32FN5O4S
Molecular Weight517.63 g/mol
Exact Mass517.22
IUPAC Name3-[4-[3-fluoro-4-(methyliminomethyl)phenyl]piperazine-1-carbonyl]-4-(3-hydroxypiperidin-1-yl)-N-methylbenzenesulfonamide
SMILESC/N=C/c1ccc(N2CCN(C(=O)c3cc(S(=O)(=O)NC)ccc3N3CCCC(O)C3)CC2)cc1F
InChIInChI=1S/C25H32FN5O4S/c1-27-16-18-5-6-19(14-23(18)26)29-10-12-30(13-11-29)25(33)22-15-21(36(34,35)28-2)7-8-24(22)31-9-3-4-20(32)17-31/h5-8,14-16,20,28,32H,3-4,9-13,17H2,1-2H3/b27-16+
InChIKeyFDDMFCDTJKCWPA-JVWAILMASA-N
XLogP1.71
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(3-hydroxypiperidin-1-yl)-N-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 59793510
3-[4-(4-amino-3-fluorophenyl)piperazine-1-carbonyl]-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide
CID 89165483
[4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone
CID 143013282
3-[4-(3-fluoro-4-methylphenyl)piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide
CID 71163796
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone
CID 59793635
3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-N-methyl-4-piperidin-1-ylbenzenesulfonamide
CID 11442725
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide
CID 11465586
3-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide
CID 11421212
2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzaldehyde
CID 11190100
4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide
CID 55721017
4-(3-formylpiperidin-1-yl)-N-methylbenzenesulfonamide
CID 62664693
1-[2,4-bis(methylsulfonyl)phenyl]piperidin-3-ol
CID 47015654

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-4-(methyliminomethyl)phenyl]piperazine-1-carbonyl]-4-(3-hydroxypiperidin-1-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-[4-[3-fluoro-4-(methyliminomethyl)phenyl]piperazine-1-carbonyl]-4-(3-hydroxypiperidin-1-yl)-N-methylbenzenesulfonamide (CID 143013351) is 3-[4-[3-fluoro-4-(methyliminomethyl)phenyl]piperazine-1-carbonyl]-4-(3-hydroxypiperidin-1-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[4-[3-fluoro-4-(methyliminomethyl)phenyl]piperazine-1-carbonyl]-4-(3-hydroxypiperidin-1-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[4-[3-fluoro-4-(methyliminomethyl)phenyl]piperazine-1-carbonyl]-4-(3-hydroxypiperidin-1-yl)-N-methylbenzenesulfonamide is C/N=C/c1ccc(N2CCN(C(=O)c3cc(S(=O)(=O)NC)ccc3N3CCCC(O)C3)CC2)cc1F.
What is the InChIKey of 3-[4-[3-fluoro-4-(methyliminomethyl)phenyl]piperazine-1-carbonyl]-4-(3-hydroxypiperidin-1-yl)-N-methylbenzenesulfonamide?
The InChIKey is FDDMFCDTJKCWPA-JVWAILMASA-N. The full InChI is InChI=1S/C25H32FN5O4S/c1-27-16-18-5-6-19(14-23(18)26)29-10-12-30(13-11-29)25(33)22-15-21(36(34,35)28-2)7-8-24(22)31-9-3-4-20(32)17-31/h5-8,14-16,20,28,32H,3-4,9-13,17H2,1-2H3/b27-16+.
What are the key properties of 3-[4-[3-fluoro-4-(methyliminomethyl)phenyl]piperazine-1-carbonyl]-4-(3-hydroxypiperidin-1-yl)-N-methylbenzenesulfonamide?
3-[4-[3-fluoro-4-(methyliminomethyl)phenyl]piperazine-1-carbonyl]-4-(3-hydroxypiperidin-1-yl)-N-methylbenzenesulfonamide has a molecular weight of 517.63 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-4-(methyliminomethyl)phenyl]piperazine-1-carbonyl]-4-(3-hydroxypiperidin-1-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 143013351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).