2-[4-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C20H21F6N3O3S — CID 56932674

IUPAC2-[4-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC[C@H]1CN(S(=O)(=O)c2ccccc2N)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H21F6N3O3S/c1-13-12-28(33(31,32)17-5-3-2-4-16(17)27)10-11-29(13)15-8-6-14(7-9-15)18(30,19(21,22)23)20(24,25)26/h2-9,13,30H,10-12,27H2,1H3/t13-/m0/s1
InChIKeyYMLIKWUGHQAVNU-ZDUSSCGKSA-N
MW497.46 g/mol
LogP3.48
Rot. Bonds4

About 2-[4-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 56932674) has the molecular formula C20H21F6N3O3S and a molecular weight of 497.46 g/mol. Its IUPAC name is 2-[4-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID56932674
Molecular FormulaC20H21F6N3O3S
Molecular Weight497.46 g/mol
Exact Mass497.12
IUPAC Name2-[4-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC[C@H]1CN(S(=O)(=O)c2ccccc2N)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H21F6N3O3S/c1-13-12-28(33(31,32)17-5-3-2-4-16(17)27)10-11-29(13)15-8-6-14(7-9-15)18(30,19(21,22)23)20(24,25)26/h2-9,13,30H,10-12,27H2,1H3/t13-/m0/s1
InChIKeyYMLIKWUGHQAVNU-ZDUSSCGKSA-N
XLogP3.48
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2,2,2-Trifluoroethyl)-N-(4-(2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl)phenyl)-benzenesulfonamide
CID 447912
(R)-1,1,1-trifluoro-2-(3-((R)-4-(4-fluoro-2-(trifluoromethyl)phenyl)-2-methylpiperazin-1-ylsulfonyl)phenyl)propan-2-ol
CID 16721125
N-[4-(1,1,1,3,3,3-Hexafluoro-2-Hydroxypropan-2-Yl)phenyl]-N-Methylbenzenesulfonamide
CID 10112384
N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 24776332
N-[4-(1-cyclohexyl-2,2,2-trifluoro-1-hydroxyethyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 16072077
N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 24776333
N-[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 24776334
N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 24776338
N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-yn-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 24776339
N-[4-(1,1,1,3,3,4,4,5,5,5-decafluoro-2-hydroxypentan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 24776340
N,4-dimethyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]benzenesulfonamide
CID 1206091
3-cyano-N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide
CID 9867761

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 56932674) is 2-[4-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is C[C@H]1CN(S(=O)(=O)c2ccccc2N)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is YMLIKWUGHQAVNU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21F6N3O3S/c1-13-12-28(33(31,32)17-5-3-2-4-16(17)27)10-11-29(13)15-8-6-14(7-9-15)18(30,19(21,22)23)20(24,25)26/h2-9,13,30H,10-12,27H2,1H3/t13-/m0/s1.
What are the key properties of 2-[4-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 497.46 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 56932674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).