N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylbutanoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide

C28H41N3O6S — CID 46088653

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylbutanoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCCC(CC)C(=O)N1CCN(c2cc(S(=O)(=O)N(C)CCc3ccc(OC)c(OC)c3)ccc2OC)CC1
InChIInChI=1S/C28H41N3O6S/c1-7-22(8-2)28(32)31-17-15-30(16-18-31)24-20-23(10-12-25(24)35-4)38(33,34)29(3)14-13-21-9-11-26(36-5)27(19-21)37-6/h9-12,19-20,22H,7-8,13-18H2,1-6H3
InChIKeyKGQQLYDLMDZPPF-UHFFFAOYSA-N
MW547.72 g/mol
LogP3.66
Rot. Bonds12

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylbutanoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylbutanoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 46088653) has the molecular formula C28H41N3O6S and a molecular weight of 547.72 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylbutanoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylbutanoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide
PubChem CID46088653
Molecular FormulaC28H41N3O6S
Molecular Weight547.72 g/mol
Exact Mass547.27
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylbutanoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCCC(CC)C(=O)N1CCN(c2cc(S(=O)(=O)N(C)CCc3ccc(OC)c(OC)c3)ccc2OC)CC1
InChIInChI=1S/C28H41N3O6S/c1-7-22(8-2)28(32)31-17-15-30(16-18-31)24-20-23(10-12-25(24)35-4)38(33,34)29(3)14-13-21-9-11-26(36-5)27(19-21)37-6/h9-12,19-20,22H,7-8,13-18H2,1-6H3
InChIKeyKGQQLYDLMDZPPF-UHFFFAOYSA-N
XLogP3.66
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.72
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
CID 46088701
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide
CID 46088570
ethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate
CID 46088651
3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088483
3-[4-(6-chlorohexanoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088655
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088484
3-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088799
[(1R)-2-[4-[2-methoxy-5-[methyl(2-phenylethyl)sulfamoyl]phenyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 98418772
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide
CID 46088839
2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]butan-1-one
CID 92758505
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]-3-[4-(2-ethylbutanoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylbutanoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide (CID 46088653) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylbutanoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylbutanoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylbutanoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide is CCC(CC)C(=O)N1CCN(c2cc(S(=O)(=O)N(C)CCc3ccc(OC)c(OC)c3)ccc2OC)CC1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylbutanoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is KGQQLYDLMDZPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O6S/c1-7-22(8-2)28(32)31-17-15-30(16-18-31)24-20-23(10-12-25(24)35-4)38(33,34)29(3)14-13-21-9-11-26(36-5)27(19-21)37-6/h9-12,19-20,22H,7-8,13-18H2,1-6H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylbutanoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylbutanoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 547.72 g/mol, XLogP of 3.66, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylbutanoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 46088653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).