ethyl 1-[4-[4-[4-[4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C33H31Cl2N3O6S — CID 66577848

IUPACethyl 1-[4-[4-[4-[4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(=O)N4CCN(S(=O)(=O)c5ccc(Cl)c(Cl)c5)CC4)cc3)cc2)CC1
InChIInChI=1S/C33H31Cl2N3O6S/c1-3-43-32(40)33(14-15-33)25-10-8-23(9-11-25)22-4-6-24(7-5-22)30-29(21(2)36-44-30)31(39)37-16-18-38(19-17-37)45(41,42)26-12-13-27(34)28(35)20-26/h4-13,20H,3,14-19H2,1-2H3
InChIKeyNPTGTOWUXVBSOX-UHFFFAOYSA-N
MW668.60 g/mol
LogP6.37
Rot. Bonds8

About ethyl 1-[4-[4-[4-[4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[4-[4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66577848) has the molecular formula C33H31Cl2N3O6S and a molecular weight of 668.60 g/mol. Its IUPAC name is ethyl 1-[4-[4-[4-[4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[4-[4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID66577848
Molecular FormulaC33H31Cl2N3O6S
Molecular Weight668.60 g/mol
Exact Mass667.13
IUPAC Nameethyl 1-[4-[4-[4-[4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(=O)N4CCN(S(=O)(=O)c5ccc(Cl)c(Cl)c5)CC4)cc3)cc2)CC1
InChIInChI=1S/C33H31Cl2N3O6S/c1-3-43-32(40)33(14-15-33)25-10-8-23(9-11-25)22-4-6-24(7-5-22)30-29(21(2)36-44-30)31(39)37-16-18-38(19-17-37)45(41,42)26-12-13-27(34)28(35)20-26/h4-13,20H,3,14-19H2,1-2H3
InChIKeyNPTGTOWUXVBSOX-UHFFFAOYSA-N
XLogP6.37
TPSA110.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.60
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
CID 26261127
ethyl 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 105426581
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 36723947
ethyl 1-[4-[4-[4-(4-hydroxybutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578237
ethyl 1-[4-[4-[4-(methoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 67523518
ethyl 5-[4-[4-(1-ethoxycarbonylcyclopropyl)phenyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxylate
CID 71266194
ethyl 1-[4-[4-[4-[(1-benzylpiperidin-4-yl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 147032693
[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 110646741
ethyl 1-[4-[4-[4-(1-amino-2-oxo-3-phenylpropyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578101
ethyl 1-[4-[4-[4-[(E)-2-benzylsulfonylethenyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 89181765
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 9378872
ethyl 1-[4-[[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate
CID 100799993

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[4-[4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[4-[4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66577848) is ethyl 1-[4-[4-[4-[4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[4-[4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[4-[4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(=O)N4CCN(S(=O)(=O)c5ccc(Cl)c(Cl)c5)CC4)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-[4-[4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is NPTGTOWUXVBSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2N3O6S/c1-3-43-32(40)33(14-15-33)25-10-8-23(9-11-25)22-4-6-24(7-5-22)30-29(21(2)36-44-30)31(39)37-16-18-38(19-17-37)45(41,42)26-12-13-27(34)28(35)20-26/h4-13,20H,3,14-19H2,1-2H3.
What are the key properties of ethyl 1-[4-[4-[4-[4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[4-[4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 668.60 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[4-[4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66577848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).