1-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2,5-dichlorothiophen-3-yl)sulfonylpiperazine

C23H21Cl3F2N2O3S2 — CID 98412812

IUPAC1-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2,5-dichlorothiophen-3-yl)sulfonylpiperazine
SMILESO=S(=O)(c1cc(Cl)sc1Cl)N1CCN(C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H21Cl3F2N2O3S2/c24-16-6-4-15(5-7-16)20(33-14-17-18(27)2-1-3-19(17)28)13-29-8-10-30(11-9-29)35(31,32)21-12-22(25)34-23(21)26/h1-7,12,20H,8-11,13-14H2/t20-/m1/s1
InChIKeyLAXVSPZSYSNIGR-HXUWFJFHSA-N
MW581.92 g/mol
LogP6.25
Rot. Bonds8

About 1-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2,5-dichlorothiophen-3-yl)sulfonylpiperazine

1-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2,5-dichlorothiophen-3-yl)sulfonylpiperazine (PubChem CID 98412812) has the molecular formula C23H21Cl3F2N2O3S2 and a molecular weight of 581.92 g/mol. Its IUPAC name is 1-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2,5-dichlorothiophen-3-yl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2,5-dichlorothiophen-3-yl)sulfonylpiperazine
PubChem CID98412812
Molecular FormulaC23H21Cl3F2N2O3S2
Molecular Weight581.92 g/mol
Exact Mass580.00
IUPAC Name1-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2,5-dichlorothiophen-3-yl)sulfonylpiperazine
SMILESO=S(=O)(c1cc(Cl)sc1Cl)N1CCN(C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H21Cl3F2N2O3S2/c24-16-6-4-15(5-7-16)20(33-14-17-18(27)2-1-3-19(17)28)13-29-8-10-30(11-9-29)35(31,32)21-12-22(25)34-23(21)26/h1-7,12,20H,8-11,13-14H2/t20-/m1/s1
InChIKeyLAXVSPZSYSNIGR-HXUWFJFHSA-N
XLogP6.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.92
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 98403294
1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2-fluoro-5-methylphenyl)sulfonylpiperazine
CID 46099198
[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 46092245
[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 46092252
1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
CID 46092555
1-benzothiophen-2-yl-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 46091177
[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92770659
1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 46098950
4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(2-chlorophenyl)methyl]piperazine-1-carboxamide
CID 46099146
N-benzoyl-4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazine-1-carboxamide
CID 46109201
3-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazine-1-carbonyl]benzonitrile
CID 46090436
methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate
CID 98445627

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2,5-dichlorothiophen-3-yl)sulfonylpiperazine?
The IUPAC name of 1-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2,5-dichlorothiophen-3-yl)sulfonylpiperazine (CID 98412812) is 1-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2,5-dichlorothiophen-3-yl)sulfonylpiperazine.
What is the SMILES notation for 1-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2,5-dichlorothiophen-3-yl)sulfonylpiperazine?
The canonical SMILES for 1-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2,5-dichlorothiophen-3-yl)sulfonylpiperazine is O=S(=O)(c1cc(Cl)sc1Cl)N1CCN(C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2,5-dichlorothiophen-3-yl)sulfonylpiperazine?
The InChIKey is LAXVSPZSYSNIGR-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H21Cl3F2N2O3S2/c24-16-6-4-15(5-7-16)20(33-14-17-18(27)2-1-3-19(17)28)13-29-8-10-30(11-9-29)35(31,32)21-12-22(25)34-23(21)26/h1-7,12,20H,8-11,13-14H2/t20-/m1/s1.
What are the key properties of 1-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2,5-dichlorothiophen-3-yl)sulfonylpiperazine?
1-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2,5-dichlorothiophen-3-yl)sulfonylpiperazine has a molecular weight of 581.92 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(2,5-dichlorothiophen-3-yl)sulfonylpiperazine is sourced from PubChem (CID 98412812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).