1-[[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]methylsulfonyl]-4-methylsulfonylpiperazine

C26H30Cl2N4O7S2 — CID 90333676

IUPAC1-[[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]methylsulfonyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)Cc2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIInChI=1S/C26H30Cl2N4O7S2/c1-40(33,34)31-10-12-32(13-11-31)41(35,36)17-20-2-5-22(6-3-20)37-15-23-16-38-26(39-23,18-30-9-8-29-19-30)24-7-4-21(27)14-25(24)28/h2-9,14,19,23H,10-13,15-18H2,1H3/t23-,26-/m1/s1
InChIKeyZKSUQKLNHCZPLO-ZEQKJWHPSA-N
MW645.59 g/mol
LogP2.94
Rot. Bonds10

About 1-[[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]methylsulfonyl]-4-methylsulfonylpiperazine

1-[[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]methylsulfonyl]-4-methylsulfonylpiperazine (PubChem CID 90333676) has the molecular formula C26H30Cl2N4O7S2 and a molecular weight of 645.59 g/mol. Its IUPAC name is 1-[[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]methylsulfonyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]methylsulfonyl]-4-methylsulfonylpiperazine
PubChem CID90333676
Molecular FormulaC26H30Cl2N4O7S2
Molecular Weight645.59 g/mol
Exact Mass644.09
IUPAC Name1-[[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]methylsulfonyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)Cc2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIInChI=1S/C26H30Cl2N4O7S2/c1-40(33,34)31-10-12-32(13-11-31)41(35,36)17-20-2-5-22(6-3-20)37-15-23-16-38-26(39-23,18-30-9-8-29-19-30)24-7-4-21(27)14-25(24)28/h2-9,14,19,23H,10-13,15-18H2,1H3/t23-,26-/m1/s1
InChIKeyZKSUQKLNHCZPLO-ZEQKJWHPSA-N
XLogP2.94
TPSA120.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.59
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-methylsulfonylpiperazine
CID 12854766
1-[[4-[(3,5-dichlorophenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 70590204
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole;dihydrochloride
CID 70575721
1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;dihydrochloride
CID 70539730
1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-4-ium-1-yl]ethanone
CID 155640324
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylethanamine
CID 70525383
2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]pyrimidine
CID 54086158
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]pyrazole
CID 54282452
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[[4-[2-(1H-imidazol-2-yl)ethyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 54075207
bis(1-amino-3-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]urea);hydrate
CID 88771118
4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylsulfanylpyrimidine
CID 12833798
4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylsulfanylpyrimidine
CID 57299078

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]methylsulfonyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]methylsulfonyl]-4-methylsulfonylpiperazine (CID 90333676) is 1-[[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]methylsulfonyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]methylsulfonyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]methylsulfonyl]-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(S(=O)(=O)Cc2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1.
What is the InChIKey of 1-[[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]methylsulfonyl]-4-methylsulfonylpiperazine?
The InChIKey is ZKSUQKLNHCZPLO-ZEQKJWHPSA-N. The full InChI is InChI=1S/C26H30Cl2N4O7S2/c1-40(33,34)31-10-12-32(13-11-31)41(35,36)17-20-2-5-22(6-3-20)37-15-23-16-38-26(39-23,18-30-9-8-29-19-30)24-7-4-21(27)14-25(24)28/h2-9,14,19,23H,10-13,15-18H2,1H3/t23-,26-/m1/s1.
What are the key properties of 1-[[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]methylsulfonyl]-4-methylsulfonylpiperazine?
1-[[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]methylsulfonyl]-4-methylsulfonylpiperazine has a molecular weight of 645.59 g/mol, XLogP of 2.94, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]methylsulfonyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 90333676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).