N-tert-butyl-3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylaniline

C22H26ClF4N3O2S — CID 57418394

IUPACN-tert-butyl-3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylaniline
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(NC(C)(C)C)cc1Cl
InChIInChI=1S/C22H26ClF4N3O2S/c1-14-13-29(19-7-5-15(24)11-17(19)22(25,26)27)9-10-30(14)33(31,32)20-8-6-16(12-18(20)23)28-21(2,3)4/h5-8,11-12,14,28H,9-10,13H2,1-4H3/t14-/m1/s1
InChIKeyHNJCHXSZOBKGDX-CQSZACIVSA-N
MW507.98 g/mol
LogP5.61
Rot. Bonds4

About N-tert-butyl-3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylaniline

N-tert-butyl-3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylaniline (PubChem CID 57418394) has the molecular formula C22H26ClF4N3O2S and a molecular weight of 507.98 g/mol. Its IUPAC name is N-tert-butyl-3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylaniline.

Molecular Properties

Compound NameN-tert-butyl-3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylaniline
PubChem CID57418394
Molecular FormulaC22H26ClF4N3O2S
Molecular Weight507.98 g/mol
Exact Mass507.14
IUPAC NameN-tert-butyl-3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylaniline
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(NC(C)(C)C)cc1Cl
InChIInChI=1S/C22H26ClF4N3O2S/c1-14-13-29(19-7-5-15(24)11-17(19)22(25,26)27)9-10-30(14)33(31,32)20-8-6-16(12-18(20)23)28-21(2,3)4/h5-8,11-12,14,28H,9-10,13H2,1-4H3/t14-/m1/s1
InChIKeyHNJCHXSZOBKGDX-CQSZACIVSA-N
XLogP5.61
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.98
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylaniline?
The IUPAC name of N-tert-butyl-3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylaniline (CID 57418394) is N-tert-butyl-3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylaniline.
What is the SMILES notation for N-tert-butyl-3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylaniline?
The canonical SMILES for N-tert-butyl-3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylaniline is C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(NC(C)(C)C)cc1Cl.
What is the InChIKey of N-tert-butyl-3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylaniline?
The InChIKey is HNJCHXSZOBKGDX-CQSZACIVSA-N. The full InChI is InChI=1S/C22H26ClF4N3O2S/c1-14-13-29(19-7-5-15(24)11-17(19)22(25,26)27)9-10-30(14)33(31,32)20-8-6-16(12-18(20)23)28-21(2,3)4/h5-8,11-12,14,28H,9-10,13H2,1-4H3/t14-/m1/s1.
What are the key properties of N-tert-butyl-3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylaniline?
N-tert-butyl-3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylaniline has a molecular weight of 507.98 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylaniline is sourced from PubChem (CID 57418394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).