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

C28H34BrN3O7S2 — CID 46088799

IUPAC3-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(CCN(C)S(=O)(=O)c2ccc(OC)c(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)c2)cc1OC
InChIInChI=1S/C28H34BrN3O7S2/c1-30(14-13-21-5-11-27(38-3)28(19-21)39-4)40(33,34)24-10-12-26(37-2)25(20-24)31-15-17-32(18-16-31)41(35,36)23-8-6-22(29)7-9-23/h5-12,19-20H,13-18H2,1-4H3
InChIKeyKNIAIRWYRCEJFQ-UHFFFAOYSA-N
MW668.63 g/mol
LogP3.85
Rot. Bonds11

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

3-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 46088799) has the molecular formula C28H34BrN3O7S2 and a molecular weight of 668.63 g/mol. Its IUPAC name is 3-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
PubChem CID46088799
Molecular FormulaC28H34BrN3O7S2
Molecular Weight668.63 g/mol
Exact Mass667.10
IUPAC Name3-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(CCN(C)S(=O)(=O)c2ccc(OC)c(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)c2)cc1OC
InChIInChI=1S/C28H34BrN3O7S2/c1-30(14-13-21-5-11-27(38-3)28(19-21)39-4)40(33,34)24-10-12-26(37-2)25(20-24)31-15-17-32(18-16-31)41(35,36)23-8-6-22(29)7-9-23/h5-12,19-20H,13-18H2,1-4H3
InChIKeyKNIAIRWYRCEJFQ-UHFFFAOYSA-N
XLogP3.85
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.63
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide
CID 46088839
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-(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
3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088483
[(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
ethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate
CID 46088651
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]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 26949005
1-(4-bromophenyl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 3607128
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide
CID 39631584

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 3-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide (CID 46088799) is 3-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide is COc1ccc(CCN(C)S(=O)(=O)c2ccc(OC)c(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)c2)cc1OC.
What is the InChIKey of 3-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is KNIAIRWYRCEJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrN3O7S2/c1-30(14-13-21-5-11-27(38-3)28(19-21)39-4)40(33,34)24-10-12-26(37-2)25(20-24)31-15-17-32(18-16-31)41(35,36)23-8-6-22(29)7-9-23/h5-12,19-20H,13-18H2,1-4H3.
What are the key properties of 3-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide?
3-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 668.63 g/mol, XLogP of 3.85, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 46088799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).