1-[4-(3,4-dimethoxyphenyl)sulfonyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone

C33H40N4O7S — CID 10122139

IUPAC1-[4-(3,4-dimethoxyphenyl)sulfonyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)COCc3ccccc3)CC2C(=O)N2CCN(c3ccccc3C)CC2)cc1OC
InChIInChI=1S/C33H40N4O7S/c1-25-9-7-8-12-28(25)34-15-17-35(18-16-34)33(39)29-22-36(32(38)24-44-23-26-10-5-4-6-11-26)19-20-37(29)45(40,41)27-13-14-30(42-2)31(21-27)43-3/h4-14,21,29H,15-20,22-24H2,1-3H3
InChIKeySHRJOCNDXXPNJY-UHFFFAOYSA-N
MW636.77 g/mol
LogP2.78
Rot. Bonds10

About 1-[4-(3,4-dimethoxyphenyl)sulfonyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone

1-[4-(3,4-dimethoxyphenyl)sulfonyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone (PubChem CID 10122139) has the molecular formula C33H40N4O7S and a molecular weight of 636.77 g/mol. Its IUPAC name is 1-[4-(3,4-dimethoxyphenyl)sulfonyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[4-(3,4-dimethoxyphenyl)sulfonyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone
PubChem CID10122139
Molecular FormulaC33H40N4O7S
Molecular Weight636.77 g/mol
Exact Mass636.26
IUPAC Name1-[4-(3,4-dimethoxyphenyl)sulfonyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)COCc3ccccc3)CC2C(=O)N2CCN(c3ccccc3C)CC2)cc1OC
InChIInChI=1S/C33H40N4O7S/c1-25-9-7-8-12-28(25)34-15-17-35(18-16-34)33(39)29-22-36(32(38)24-44-23-26-10-5-4-6-11-26)19-20-37(29)45(40,41)27-13-14-30(42-2)31(21-27)43-3/h4-14,21,29H,15-20,22-24H2,1-3H3
InChIKeySHRJOCNDXXPNJY-UHFFFAOYSA-N
XLogP2.78
TPSA108.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.77
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-(3,4-dimethoxyphenyl)sulfonyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone with MolForge

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Related Compounds

1-(3,4-dimethoxyphenyl)sulfonyl-4-hexanoylpiperazine-2-carboxylic acid
CID 70163415
2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]acetic acid
CID 60662805
1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-methoxyethanone
CID 46088247
N-[(3,4-dimethoxyphenyl)methyl]-4-(2-methylphenyl)piperazine-1-carboxamide
CID 38153261
(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1086687
1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-phenoxyethanone
CID 46088246
[4-(2-fluorophenyl)piperazin-1-yl]-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302616
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
CID 126071568
2-(3-methoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9153668
N-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 113111056
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1201987
ethyl 4-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate
CID 46088283

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethoxyphenyl)sulfonyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[4-(3,4-dimethoxyphenyl)sulfonyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone (CID 10122139) is 1-[4-(3,4-dimethoxyphenyl)sulfonyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[4-(3,4-dimethoxyphenyl)sulfonyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[4-(3,4-dimethoxyphenyl)sulfonyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)COCc3ccccc3)CC2C(=O)N2CCN(c3ccccc3C)CC2)cc1OC.
What is the InChIKey of 1-[4-(3,4-dimethoxyphenyl)sulfonyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone?
The InChIKey is SHRJOCNDXXPNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O7S/c1-25-9-7-8-12-28(25)34-15-17-35(18-16-34)33(39)29-22-36(32(38)24-44-23-26-10-5-4-6-11-26)19-20-37(29)45(40,41)27-13-14-30(42-2)31(21-27)43-3/h4-14,21,29H,15-20,22-24H2,1-3H3.
What are the key properties of 1-[4-(3,4-dimethoxyphenyl)sulfonyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone?
1-[4-(3,4-dimethoxyphenyl)sulfonyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 636.77 g/mol, XLogP of 2.78, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethoxyphenyl)sulfonyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 10122139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).