N-[[4-chloro-2-(4-chlorophenoxy)phenyl]methyl]-N-ethyl-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide

C31H35Cl2N3O5S — CID 166354186

IUPACN-[[4-chloro-2-(4-chlorophenoxy)phenyl]methyl]-N-ethyl-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCCN(Cc1ccc(Cl)cc1Oc1ccc(Cl)cc1)C(=O)C(=O)N1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1
InChIInChI=1S/C31H35Cl2N3O5S/c1-6-34(19-24-7-8-26(33)18-28(24)41-27-11-9-25(32)10-12-27)30(37)31(38)35-13-15-36(16-14-35)42(39,40)29-22(4)20(2)17-21(3)23(29)5/h7-12,17-18H,6,13-16,19H2,1-5H3
InChIKeyUKDUFUYAVBDAJC-UHFFFAOYSA-N
MW632.61 g/mol
LogP5.90
Rot. Bonds7

About N-[[4-chloro-2-(4-chlorophenoxy)phenyl]methyl]-N-ethyl-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide

N-[[4-chloro-2-(4-chlorophenoxy)phenyl]methyl]-N-ethyl-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 166354186) has the molecular formula C31H35Cl2N3O5S and a molecular weight of 632.61 g/mol. Its IUPAC name is N-[[4-chloro-2-(4-chlorophenoxy)phenyl]methyl]-N-ethyl-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[4-chloro-2-(4-chlorophenoxy)phenyl]methyl]-N-ethyl-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID166354186
Molecular FormulaC31H35Cl2N3O5S
Molecular Weight632.61 g/mol
Exact Mass631.17
IUPAC NameN-[[4-chloro-2-(4-chlorophenoxy)phenyl]methyl]-N-ethyl-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCCN(Cc1ccc(Cl)cc1Oc1ccc(Cl)cc1)C(=O)C(=O)N1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1
InChIInChI=1S/C31H35Cl2N3O5S/c1-6-34(19-24-7-8-26(33)18-28(24)41-27-11-9-25(32)10-12-27)30(37)31(38)35-13-15-36(16-14-35)42(39,40)29-22(4)20(2)17-21(3)23(29)5/h7-12,17-18H,6,13-16,19H2,1-5H3
InChIKeyUKDUFUYAVBDAJC-UHFFFAOYSA-N
XLogP5.90
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.61
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[(4-bromophenyl)methyl]-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 166347847
N,N-diethyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxamide
CID 34217987
(3,4-diethoxyphenyl)-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674291
2-amino-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265641
N-(5-chloro-2-methoxyphenyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 2698128
N-(4-methoxyphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carboxamide
CID 30938051
4-[2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethoxy]benzamide
CID 55403236
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-4-oxobutanamide
CID 4850947
1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405047
N-[(2-chlorophenyl)methyl]-N-methyl-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 27773885
1-(4-methoxyphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 1288689
(4-methylphenyl)-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674216

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(4-chlorophenoxy)phenyl]methyl]-N-ethyl-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-[[4-chloro-2-(4-chlorophenoxy)phenyl]methyl]-N-ethyl-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide (CID 166354186) is N-[[4-chloro-2-(4-chlorophenoxy)phenyl]methyl]-N-ethyl-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-[[4-chloro-2-(4-chlorophenoxy)phenyl]methyl]-N-ethyl-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-[[4-chloro-2-(4-chlorophenoxy)phenyl]methyl]-N-ethyl-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide is CCN(Cc1ccc(Cl)cc1Oc1ccc(Cl)cc1)C(=O)C(=O)N1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1.
What is the InChIKey of N-[[4-chloro-2-(4-chlorophenoxy)phenyl]methyl]-N-ethyl-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is UKDUFUYAVBDAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N3O5S/c1-6-34(19-24-7-8-26(33)18-28(24)41-27-11-9-25(32)10-12-27)30(37)31(38)35-13-15-36(16-14-35)42(39,40)29-22(4)20(2)17-21(3)23(29)5/h7-12,17-18H,6,13-16,19H2,1-5H3.
What are the key properties of N-[[4-chloro-2-(4-chlorophenoxy)phenyl]methyl]-N-ethyl-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide?
N-[[4-chloro-2-(4-chlorophenoxy)phenyl]methyl]-N-ethyl-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 632.61 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(4-chlorophenoxy)phenyl]methyl]-N-ethyl-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 166354186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).