N-[2-(2-chlorophenothiazin-10-yl)ethyl]-4-(fluoromethoxy)benzenesulfonamide

C21H18ClFN2O3S2 — CID 90308495

IUPACN-[2-(2-chlorophenothiazin-10-yl)ethyl]-4-(fluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCCN1c2ccccc2Sc2ccc(Cl)cc21)c1ccc(OCF)cc1
InChIInChI=1S/C21H18ClFN2O3S2/c22-15-5-10-21-19(13-15)25(18-3-1-2-4-20(18)29-21)12-11-24-30(26,27)17-8-6-16(7-9-17)28-14-23/h1-10,13,24H,11-12,14H2
InChIKeyMDTGTQVFQJVCKK-UHFFFAOYSA-N
MW464.97 g/mol
LogP5.23
Rot. Bonds7

About N-[2-(2-chlorophenothiazin-10-yl)ethyl]-4-(fluoromethoxy)benzenesulfonamide

N-[2-(2-chlorophenothiazin-10-yl)ethyl]-4-(fluoromethoxy)benzenesulfonamide (PubChem CID 90308495) has the molecular formula C21H18ClFN2O3S2 and a molecular weight of 464.97 g/mol. Its IUPAC name is N-[2-(2-chlorophenothiazin-10-yl)ethyl]-4-(fluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenothiazin-10-yl)ethyl]-4-(fluoromethoxy)benzenesulfonamide
PubChem CID90308495
Molecular FormulaC21H18ClFN2O3S2
Molecular Weight464.97 g/mol
Exact Mass464.04
IUPAC NameN-[2-(2-chlorophenothiazin-10-yl)ethyl]-4-(fluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCCN1c2ccccc2Sc2ccc(Cl)cc21)c1ccc(OCF)cc1
InChIInChI=1S/C21H18ClFN2O3S2/c22-15-5-10-21-19(13-15)25(18-3-1-2-4-20(18)29-21)12-11-24-30(26,27)17-8-6-16(7-9-17)28-14-23/h1-10,13,24H,11-12,14H2
InChIKeyMDTGTQVFQJVCKK-UHFFFAOYSA-N
XLogP5.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.97
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(2-phenothiazin-10-ylethyl)benzenesulfonamide;2-phenothiazin-10-ylethanamine;hydrochloride
CID 158961805
N-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 71263406
1-(2-chloroethyl)-3-[4-(2-chlorophenothiazin-10-yl)butyl]urea
CID 57394228
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methylsulfonylbenzenesulfonamide
CID 71259874
N-[4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylsulfamoyl]phenyl]acetamide
CID 90308499
10-(benzenesulfonyl)-2-chlorophenothiazine
CID 1380786
3-(2-chlorophenothiazin-10-yl)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine
CID 44591134
3-(2-chlorophenothiazin-10-yl)-N,N-bis(ethenyl)propan-1-amine
CID 163912126
4-chloro-N-(3-thioxanthen-9-ylidenepropyl)benzenesulfonamide
CID 71258516
3-(2-chlorophenothiazin-10-yl)propyl-diethylazanium
CID 4109407
4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-N-propan-2-ylbutan-1-amine;trihydrochloride
CID 13338475
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 71259465

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenothiazin-10-yl)ethyl]-4-(fluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2-(2-chlorophenothiazin-10-yl)ethyl]-4-(fluoromethoxy)benzenesulfonamide (CID 90308495) is N-[2-(2-chlorophenothiazin-10-yl)ethyl]-4-(fluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-(2-chlorophenothiazin-10-yl)ethyl]-4-(fluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-(2-chlorophenothiazin-10-yl)ethyl]-4-(fluoromethoxy)benzenesulfonamide is O=S(=O)(NCCN1c2ccccc2Sc2ccc(Cl)cc21)c1ccc(OCF)cc1.
What is the InChIKey of N-[2-(2-chlorophenothiazin-10-yl)ethyl]-4-(fluoromethoxy)benzenesulfonamide?
The InChIKey is MDTGTQVFQJVCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O3S2/c22-15-5-10-21-19(13-15)25(18-3-1-2-4-20(18)29-21)12-11-24-30(26,27)17-8-6-16(7-9-17)28-14-23/h1-10,13,24H,11-12,14H2.
What are the key properties of N-[2-(2-chlorophenothiazin-10-yl)ethyl]-4-(fluoromethoxy)benzenesulfonamide?
N-[2-(2-chlorophenothiazin-10-yl)ethyl]-4-(fluoromethoxy)benzenesulfonamide has a molecular weight of 464.97 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenothiazin-10-yl)ethyl]-4-(fluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 90308495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).