N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide

C29H37N3O7S2 — CID 46088839

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide
SMILESCOc1ccc(CCN(C)S(=O)(=O)c2ccc(OC)c(N3CCN(S(=O)(=O)c4cccc(C)c4)CC3)c2)cc1OC
InChIInChI=1S/C29H37N3O7S2/c1-22-7-6-8-24(19-22)41(35,36)32-17-15-31(16-18-32)26-21-25(10-12-27(26)37-3)40(33,34)30(2)14-13-23-9-11-28(38-4)29(20-23)39-5/h6-12,19-21H,13-18H2,1-5H3
InChIKeyFZBYEZNTOJJPPP-UHFFFAOYSA-N
MW603.76 g/mol
LogP3.39
Rot. Bonds11

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide (PubChem CID 46088839) has the molecular formula C29H37N3O7S2 and a molecular weight of 603.76 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide
PubChem CID46088839
Molecular FormulaC29H37N3O7S2
Molecular Weight603.76 g/mol
Exact Mass603.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide
SMILESCOc1ccc(CCN(C)S(=O)(=O)c2ccc(OC)c(N3CCN(S(=O)(=O)c4cccc(C)c4)CC3)c2)cc1OC
InChIInChI=1S/C29H37N3O7S2/c1-22-7-6-8-24(19-22)41(35,36)32-17-15-31(16-18-32)26-21-25(10-12-27(26)37-3)40(33,34)30(2)14-13-23-9-11-28(38-4)29(20-23)39-5/h6-12,19-21H,13-18H2,1-5H3
InChIKeyFZBYEZNTOJJPPP-UHFFFAOYSA-N
XLogP3.39
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.76
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088799
3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088483
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide
CID 46088570
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088484
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylbutanoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088653
3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 46088777
ethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate
CID 46088651
[(2S)-1-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
CID 46088701
3-[4-(6-chlorohexanoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088655
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1201987
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide
CID 39631584
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 26949005

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide (CID 46088839) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide is COc1ccc(CCN(C)S(=O)(=O)c2ccc(OC)c(N3CCN(S(=O)(=O)c4cccc(C)c4)CC3)c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide?
The InChIKey is FZBYEZNTOJJPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O7S2/c1-22-7-6-8-24(19-22)41(35,36)32-17-15-31(16-18-32)26-21-25(10-12-27(26)37-3)40(33,34)30(2)14-13-23-9-11-28(38-4)29(20-23)39-5/h6-12,19-21H,13-18H2,1-5H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide has a molecular weight of 603.76 g/mol, XLogP of 3.39, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 46088839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).