1-[2-[(R)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine

C28H32F2N2O3S — CID 92772362

IUPAC1-[2-[(R)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(CCO[C@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C28H32F2N2O3S/c1-21(2)22-8-11-25(12-9-22)36(33,34)32-16-14-31(15-17-32)18-19-35-28(23-6-4-3-5-7-23)24-10-13-26(29)27(30)20-24/h3-13,20-21,28H,14-19H2,1-2H3/t28-/m1/s1
InChIKeyHNQDTIOBEKCUMQ-MUUNZHRXSA-N
MW514.64 g/mol
LogP5.20
Rot. Bonds9

About 1-[2-[(R)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine

1-[2-[(R)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine (PubChem CID 92772362) has the molecular formula C28H32F2N2O3S and a molecular weight of 514.64 g/mol. Its IUPAC name is 1-[2-[(R)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-[(R)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine
PubChem CID92772362
Molecular FormulaC28H32F2N2O3S
Molecular Weight514.64 g/mol
Exact Mass514.21
IUPAC Name1-[2-[(R)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(CCO[C@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C28H32F2N2O3S/c1-21(2)22-8-11-25(12-9-22)36(33,34)32-16-14-31(15-17-32)18-19-35-28(23-6-4-3-5-7-23)24-10-13-26(29)27(30)20-24/h3-13,20-21,28H,14-19H2,1-2H3/t28-/m1/s1
InChIKeyHNQDTIOBEKCUMQ-MUUNZHRXSA-N
XLogP5.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-benzhydryloxyethyl)-4-(4-propylphenyl)sulfonylpiperazine
CID 46102630
1-(3,5-difluorophenyl)sulfonyl-4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine
CID 46102646
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine
CID 46102619
4-[4-[phenyl-[2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]phenyl]morpholine
CID 46102631
1-[2-(4-fluorophenyl)ethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 113074289
1-(3-nitrophenyl)sulfonyl-4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine
CID 46102551
1-(2,5-difluorophenyl)sulfonyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 17267165
1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-(2-methylphenyl)sulfonylpiperazine
CID 46102582
2-methylpropane;1-methyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 156878015
1-(4-butan-2-ylphenyl)sulfonyl-4-(2-methoxyethyl)piperazine
CID 71189179
1-(2-chloroethyl)-4-(3,4-difluorophenyl)sulfonylpiperazine
CID 63397139
1-(2-benzhydryloxyethyl)azetidine
CID 23275348

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(R)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine?
The IUPAC name of 1-[2-[(R)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine (CID 92772362) is 1-[2-[(R)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[2-[(R)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[2-[(R)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine is CC(C)c1ccc(S(=O)(=O)N2CCN(CCO[C@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)cc1.
What is the InChIKey of 1-[2-[(R)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine?
The InChIKey is HNQDTIOBEKCUMQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H32F2N2O3S/c1-21(2)22-8-11-25(12-9-22)36(33,34)32-16-14-31(15-17-32)18-19-35-28(23-6-4-3-5-7-23)24-10-13-26(29)27(30)20-24/h3-13,20-21,28H,14-19H2,1-2H3/t28-/m1/s1.
What are the key properties of 1-[2-[(R)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine?
1-[2-[(R)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine has a molecular weight of 514.64 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(R)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine is sourced from PubChem (CID 92772362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).