N-[(1R,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide

C22H28FN3O2S — CID 94784690

IUPACN-[(1R,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCCC[C@H]1N1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C22H28FN3O2S/c23-18-10-12-19(13-11-18)25-14-16-26(17-15-25)22-9-5-4-8-21(22)24-29(27,28)20-6-2-1-3-7-20/h1-3,6-7,10-13,21-22,24H,4-5,8-9,14-17H2/t21-,22-/m1/s1
InChIKeyQVGHQOZTHWBEMR-FGZHOGPDSA-N
MW417.55 g/mol
LogP3.24
Rot. Bonds5

About N-[(1R,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide

N-[(1R,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide (PubChem CID 94784690) has the molecular formula C22H28FN3O2S and a molecular weight of 417.55 g/mol. Its IUPAC name is N-[(1R,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide
PubChem CID94784690
Molecular FormulaC22H28FN3O2S
Molecular Weight417.55 g/mol
Exact Mass417.19
IUPAC NameN-[(1R,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCCC[C@H]1N1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C22H28FN3O2S/c23-18-10-12-19(13-11-18)25-14-16-26(17-15-25)22-9-5-4-8-21(22)24-29(27,28)20-6-2-1-3-7-20/h1-3,6-7,10-13,21-22,24H,4-5,8-9,14-17H2/t21-,22-/m1/s1
InChIKeyQVGHQOZTHWBEMR-FGZHOGPDSA-N
XLogP3.24
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide
CID 23604963
N-[(1S,2S)-2-[4-(3-chlorophenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide
CID 94784679
N-[2-(4-methylpiperazin-1-yl)cyclohexyl]benzenesulfonamide
CID 23604938
N-[(1R,2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexyl]benzenesulfonamide
CID 94784704
4-fluoro-N-[2-[(4-fluorophenyl)sulfonylamino]cyclohexyl]benzenesulfonamide
CID 2975212
1-N-[(1R,2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]cyclohexyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 164573209
4-chloro-N-[(1R,2R)-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide
CID 94784722
(3R,4S)-3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 20897766
3-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]benzenesulfonamide
CID 110127873
4-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]benzenesulfonamide
CID 40650403
1-(benzenesulfonyl)-4-(4-fluorophenyl)piperazine
CID 779709
4-chloro-N-(2-piperazin-1-ylcyclohexyl)benzenesulfonamide
CID 3148616

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide?
The IUPAC name of N-[(1R,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide (CID 94784690) is N-[(1R,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide is O=S(=O)(N[C@@H]1CCCC[C@H]1N1CCN(c2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of N-[(1R,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide?
The InChIKey is QVGHQOZTHWBEMR-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H28FN3O2S/c23-18-10-12-19(13-11-18)25-14-16-26(17-15-25)22-9-5-4-8-21(22)24-29(27,28)20-6-2-1-3-7-20/h1-3,6-7,10-13,21-22,24H,4-5,8-9,14-17H2/t21-,22-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide?
N-[(1R,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide has a molecular weight of 417.55 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 94784690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).