N-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide

C22H26F3N3O3S — CID 31279711

IUPACN-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccccc1CN1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H26F3N3O3S/c1-16-7-3-4-8-18(16)15-27-11-13-28(14-12-27)21(29)17(2)26-32(30,31)20-10-6-5-9-19(20)22(23,24)25/h3-10,17,26H,11-15H2,1-2H3/t17-/m0/s1
InChIKeyJVFWCDDBPXXAGU-KRWDZBQOSA-N
MW469.53 g/mol
LogP3.03
Rot. Bonds6

About N-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide

N-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 31279711) has the molecular formula C22H26F3N3O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID31279711
Molecular FormulaC22H26F3N3O3S
Molecular Weight469.53 g/mol
Exact Mass469.16
IUPAC NameN-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccccc1CN1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H26F3N3O3S/c1-16-7-3-4-8-18(16)15-27-11-13-28(14-12-27)21(29)17(2)26-32(30,31)20-10-6-5-9-19(20)22(23,24)25/h3-10,17,26H,11-15H2,1-2H3/t17-/m0/s1
InChIKeyJVFWCDDBPXXAGU-KRWDZBQOSA-N
XLogP3.03
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 55940072
2-fluoro-N-[(2S)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 31444972
N-[1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119563131
N-[(2S)-1-oxo-1-[4-(propylsulfonylamino)piperidin-1-yl]propan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 55939135
N-[(2R)-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 51930348
N-[(2S)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 55949695
1-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid
CID 119355103
N-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 55938474
tert-butyl N-[1-[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]carbamate
CID 55939956
2-fluoro-1-[4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one
CID 154706420
ethyl 4-[[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]piperidine-1-carboxylate
CID 31339737
(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 6922915

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 31279711) is N-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide is Cc1ccccc1CN1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of N-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JVFWCDDBPXXAGU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26F3N3O3S/c1-16-7-3-4-8-18(16)15-27-11-13-28(14-12-27)21(29)17(2)26-32(30,31)20-10-6-5-9-19(20)22(23,24)25/h3-10,17,26H,11-15H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 469.53 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 31279711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).