[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C22H18ClF3N2O3S — CID 154851893

IUPAC[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIInChI=1S/C22H18ClF3N2O3S/c23-19-6-4-16-14-20(7-5-15(16)13-19)32(30,31)28-10-8-27(9-11-28)21(29)17-2-1-3-18(12-17)22(24,25)26/h1-7,12-14H,8-11H2
InChIKeyKIQIXMOICXFOLM-UHFFFAOYSA-N
MW482.91 g/mol
LogP4.66
Rot. Bonds3

About [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 154851893) has the molecular formula C22H18ClF3N2O3S and a molecular weight of 482.91 g/mol. Its IUPAC name is [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID154851893
Molecular FormulaC22H18ClF3N2O3S
Molecular Weight482.91 g/mol
Exact Mass482.07
IUPAC Name[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIInChI=1S/C22H18ClF3N2O3S/c23-19-6-4-16-14-20(7-5-15(16)13-19)32(30,31)28-10-8-27(9-11-28)21(29)17-2-1-3-18(12-17)22(24,25)26/h1-7,12-14H,8-11H2
InChIKeyKIQIXMOICXFOLM-UHFFFAOYSA-N
XLogP4.66
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.91
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-Fluorophenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 1151508
[4-(6-Chloro-naphthalene-2-sulfonyl)-piperazin-1-yl]-(1,2,3,4-tetrahydro-isoquinolin-6-yl)-methanone
CID 11489024
N-[2-[tert-butyl-[(4-chlorophenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 121365644
N-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 121365654
[4-(6-Chloro-naphthalene-2-sulfonyl)-piperazin-1-yl]-(2-methyl-1,2,3,4-tetrahydro-isoquinolin-6-yl)-methanone
CID 11489269
3-(4-benzylpiperazino)sulfonyl-N-(3,4-dichlorobenzyl)-N-methyl-benzamide
CID 25163092
Potassium 2-[(4-chlorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
CID 75593427
6-Chloro-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 56675276
4-[(6-Chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonohydrazide
CID 57399105
(3-Fluorophenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 1151517
1-(2-Chlorobenzoyl)-4-(3,4-dimethylbenzenesulfonyl)piperazine
CID 2197179
Naphthyl 4-(phenylsulfonyl)piperazinyl ketone
CID 1147996

Frequently Asked Questions

What is the IUPAC name of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 154851893) is [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1.
What is the InChIKey of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is KIQIXMOICXFOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O3S/c23-19-6-4-16-14-20(7-5-15(16)13-19)32(30,31)28-10-8-27(9-11-28)21(29)17-2-1-3-18(12-17)22(24,25)26/h1-7,12-14H,8-11H2.
What are the key properties of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 482.91 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 154851893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).