N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide

C28H29F2N3O4S — CID 123726146

IUPACN-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide
SMILESC/C=N/c1c(C)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCC(O)(Cc3c(F)cccc3F)CC2)cc1
InChIInChI=1S/C28H29F2N3O4S/c1-3-31-26-19(2)6-4-9-25(26)38(36,37)32-21-12-10-20(11-13-21)27(34)33-16-14-28(35,15-17-33)18-22-23(29)7-5-8-24(22)30/h3-13,32,35H,14-18H2,1-2H3/b31-3+
InChIKeyFCNSCNWSYKLYDZ-ASLGVYRUSA-N
MW541.62 g/mol
LogP5.01
Rot. Bonds7

About N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide

N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide (PubChem CID 123726146) has the molecular formula C28H29F2N3O4S and a molecular weight of 541.62 g/mol. Its IUPAC name is N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide
PubChem CID123726146
Molecular FormulaC28H29F2N3O4S
Molecular Weight541.62 g/mol
Exact Mass541.18
IUPAC NameN-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide
SMILESC/C=N/c1c(C)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCC(O)(Cc3c(F)cccc3F)CC2)cc1
InChIInChI=1S/C28H29F2N3O4S/c1-3-31-26-19(2)6-4-9-25(26)38(36,37)32-21-12-10-20(11-13-21)27(34)33-16-14-28(35,15-17-33)18-22-23(29)7-5-8-24(22)30/h3-13,32,35H,14-18H2,1-2H3/b31-3+
InChIKeyFCNSCNWSYKLYDZ-ASLGVYRUSA-N
XLogP5.01
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90418920
3-(ethylideneamino)-N-[4-[4-hydroxy-4-[(2-oxopyrrolidin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-2-(methylideneamino)benzenesulfonamide
CID 146583206
2,5-dibromo-N-[4-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]phenyl]benzenesulfonamide
CID 166347774
2,5-dibromo-N-[4-[4-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]benzenesulfonamide
CID 166348204
N-[4-[1-[4-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]piperazin-1-yl]ethenyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide
CID 129293655
N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide
CID 146253701
N-[4-[4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-7-sulfonamide
CID 90419831
N-[4-[4-hydroxy-4-[(1-methylcyclopropyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90419038
N-[4-[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoxaline-5-sulfonamide
CID 140701366
3-cyclodecyl-2-(ethylideneamino)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 129042966
2-(cycloheptylmethylideneamino)-3-methyl-N-[4-[4-(3-propan-2-yloxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 146321437
N-[4-[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90419129

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide?
The IUPAC name of N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide (CID 123726146) is N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide is C/C=N/c1c(C)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCC(O)(Cc3c(F)cccc3F)CC2)cc1.
What is the InChIKey of N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide?
The InChIKey is FCNSCNWSYKLYDZ-ASLGVYRUSA-N. The full InChI is InChI=1S/C28H29F2N3O4S/c1-3-31-26-19(2)6-4-9-25(26)38(36,37)32-21-12-10-20(11-13-21)27(34)33-16-14-28(35,15-17-33)18-22-23(29)7-5-8-24(22)30/h3-13,32,35H,14-18H2,1-2H3/b31-3+.
What are the key properties of N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide?
N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide has a molecular weight of 541.62 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide is sourced from PubChem (CID 123726146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).