methyl 2-[4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2-chlorophenoxy]acetate

C26H27ClN2O5S — CID 126258422

IUPACmethyl 2-[4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2-chlorophenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C26H27ClN2O5S/c1-33-25(30)19-34-24-13-12-22(18-23(24)27)35(31,32)29-16-14-28(15-17-29)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,26H,14-17,19H2,1H3
InChIKeyWXLQUMBFZCBVNT-UHFFFAOYSA-N
MW515.03 g/mol
LogP3.99
Rot. Bonds8

About methyl 2-[4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2-chlorophenoxy]acetate

methyl 2-[4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2-chlorophenoxy]acetate (PubChem CID 126258422) has the molecular formula C26H27ClN2O5S and a molecular weight of 515.03 g/mol. Its IUPAC name is methyl 2-[4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2-chlorophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2-chlorophenoxy]acetate
PubChem CID126258422
Molecular FormulaC26H27ClN2O5S
Molecular Weight515.03 g/mol
Exact Mass514.13
IUPAC Namemethyl 2-[4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2-chlorophenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C26H27ClN2O5S/c1-33-25(30)19-34-24-13-12-22(18-23(24)27)35(31,32)29-16-14-28(15-17-29)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,26H,14-17,19H2,1H3
InChIKeyWXLQUMBFZCBVNT-UHFFFAOYSA-N
XLogP3.99
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.03
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 28555994
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 4946409
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 4946287
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-bromo-4-phenylphenoxy)acetamide
CID 4960734
2-[2-chloro-4-(4-methylpiperazin-1-yl)sulfonylphenoxy]acetamide
CID 100814466
1-benzhydryl-4-(6-ethoxynaphthalen-2-yl)sulfonylpiperazine
CID 2868886
1-benzhydryl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 2920869
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(3-methylphenoxy)acetamide
CID 4946376
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43873697
3-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-methoxybenzoic acid
CID 3982835
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-ethylacetamide
CID 3306707
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-5-bromo-2-ethoxybenzamide
CID 17352979

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2-chlorophenoxy]acetate?
The IUPAC name of methyl 2-[4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2-chlorophenoxy]acetate (CID 126258422) is methyl 2-[4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2-chlorophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2-chlorophenoxy]acetate?
The canonical SMILES for methyl 2-[4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2-chlorophenoxy]acetate is COC(=O)COc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Cl.
What is the InChIKey of methyl 2-[4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2-chlorophenoxy]acetate?
The InChIKey is WXLQUMBFZCBVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5S/c1-33-25(30)19-34-24-13-12-22(18-23(24)27)35(31,32)29-16-14-28(15-17-29)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,26H,14-17,19H2,1H3.
What are the key properties of methyl 2-[4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2-chlorophenoxy]acetate?
methyl 2-[4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2-chlorophenoxy]acetate has a molecular weight of 515.03 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2-chlorophenoxy]acetate is sourced from PubChem (CID 126258422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).