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

C24H33FN4O4S2 — CID 164573209

IUPAC1-N-[(1R,2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]cyclohexyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C24H33FN4O4S2/c1-27(2)35(32,33)20-13-11-19(12-14-20)34(30,31)26-22-8-4-6-10-24(22)29-17-15-28(16-18-29)23-9-5-3-7-21(23)25/h3,5,7,9,11-14,22,24,26H,4,6,8,10,15-18H2,1-2H3/t22-,24-/m1/s1
InChIKeyBSLXVYNYXAMFRY-ISKFKSNPSA-N
MW524.68 g/mol
LogP2.49
Rot. Bonds7

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

1-N-[(1R,2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]cyclohexyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide (PubChem CID 164573209) has the molecular formula C24H33FN4O4S2 and a molecular weight of 524.68 g/mol. Its IUPAC name is 1-N-[(1R,2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]cyclohexyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-[(1R,2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]cyclohexyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
PubChem CID164573209
Molecular FormulaC24H33FN4O4S2
Molecular Weight524.68 g/mol
Exact Mass524.19
IUPAC Name1-N-[(1R,2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]cyclohexyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C24H33FN4O4S2/c1-27(2)35(32,33)20-13-11-19(12-14-20)34(30,31)26-22-8-4-6-10-24(22)29-17-15-28(16-18-29)23-9-5-3-7-21(23)25/h3,5,7,9,11-14,22,24,26H,4,6,8,10,15-18H2,1-2H3/t22-,24-/m1/s1
InChIKeyBSLXVYNYXAMFRY-ISKFKSNPSA-N
XLogP2.49
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.68
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[(1R,2R)-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide
CID 94784722
tert-butyl 4-[(1R,2S)-2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]cycloheptyl]piperazine-1-carboxylate
CID 164573192
N-[(1R,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide
CID 94784690
N-[2-(4-methylpiperazin-1-yl)cyclohexyl]benzenesulfonamide
CID 23604938
4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide
CID 23604963
N-[(1R,2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexyl]benzenesulfonamide
CID 94784704
N-[(1R)-2-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-4-methylbenzenesulfonamide
CID 155770202
N-[(1S,2S)-2-[4-(3-chlorophenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide
CID 94784679
4-chloro-N-[(1S,2S)-2-(4-propylpiperazin-1-yl)cyclohexyl]benzenesulfonamide
CID 92669885
1-N-cyclohexyl-4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 859646
4-chloro-N-[(1S,2R)-2-morpholin-4-ylcyclohexyl]benzenesulfonamide
CID 1167612
4-chloro-N-(2-piperazin-1-ylcyclohexyl)benzenesulfonamide
CID 3148616

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R,2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]cyclohexyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The IUPAC name of 1-N-[(1R,2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]cyclohexyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide (CID 164573209) is 1-N-[(1R,2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]cyclohexyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-[(1R,2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]cyclohexyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The canonical SMILES for 1-N-[(1R,2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]cyclohexyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide is CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of 1-N-[(1R,2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]cyclohexyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The InChIKey is BSLXVYNYXAMFRY-ISKFKSNPSA-N. The full InChI is InChI=1S/C24H33FN4O4S2/c1-27(2)35(32,33)20-13-11-19(12-14-20)34(30,31)26-22-8-4-6-10-24(22)29-17-15-28(16-18-29)23-9-5-3-7-21(23)25/h3,5,7,9,11-14,22,24,26H,4,6,8,10,15-18H2,1-2H3/t22-,24-/m1/s1.
What are the key properties of 1-N-[(1R,2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]cyclohexyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
1-N-[(1R,2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]cyclohexyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide has a molecular weight of 524.68 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1R,2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]cyclohexyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide is sourced from PubChem (CID 164573209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).