N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide

C20H26FN3O2S — CID 30631191

IUPACN-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H26FN3O2S/c1-16-3-9-19(10-4-16)27(25,26)22-15-20(17-5-7-18(21)8-6-17)24-13-11-23(2)12-14-24/h3-10,20,22H,11-15H2,1-2H3/t20-/m0/s1
InChIKeyVAJWCZOEATXPMX-FQEVSTJZSA-N
MW391.51 g/mol
LogP2.40
Rot. Bonds6

About N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide

N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide (PubChem CID 30631191) has the molecular formula C20H26FN3O2S and a molecular weight of 391.51 g/mol. Its IUPAC name is N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide
PubChem CID30631191
Molecular FormulaC20H26FN3O2S
Molecular Weight391.51 g/mol
Exact Mass391.17
IUPAC NameN-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H26FN3O2S/c1-16-3-9-19(10-4-16)27(25,26)22-15-20(17-5-7-18(21)8-6-17)24-13-11-23(2)12-14-24/h3-10,20,22H,11-15H2,1-2H3/t20-/m0/s1
InChIKeyVAJWCZOEATXPMX-FQEVSTJZSA-N
XLogP2.40
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 16812936
N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 30631098
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 30620348
4-fluoro-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide
CID 30328363
4-fluoro-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 42912963
N-[2-(3,4-dihydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
CID 70895265
4-methyl-N-[(2R)-2-phenyl-2-piperazin-1-ylethyl]benzenesulfonamide
CID 1103089
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide
CID 7498058
4-methyl-N-(2-phenyl-2-piperidin-1-ylethyl)benzenesulfonamide
CID 2784014
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylethyl]benzenesulfonamide
CID 4842592
N-[2-(4-ethoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide
CID 112503479
4-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 30631104

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide (CID 30631191) is N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)N2CCN(C)CC2)cc1.
What is the InChIKey of N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is VAJWCZOEATXPMX-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26FN3O2S/c1-16-3-9-19(10-4-16)27(25,26)22-15-20(17-5-7-18(21)8-6-17)24-13-11-23(2)12-14-24/h3-10,20,22H,11-15H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide?
N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 391.51 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 30631191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).