4-bromo-N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide

C20H26BrN3O3S — CID 11669948

IUPAC4-bromo-N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(Br)c(C)c2)cc1N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C20H26BrN3O3S/c1-13-9-17(6-7-18(13)21)28(25,26)23-16-5-8-20(27-4)19(10-16)24-11-14(2)22-15(3)12-24/h5-10,14-15,22-23H,11-12H2,1-4H3/t14-,15+
InChIKeyIAAHOBVHBHRXHC-GASCZTMLSA-N
MW468.42 g/mol
LogP3.75
Rot. Bonds5

About 4-bromo-N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide

4-bromo-N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide (PubChem CID 11669948) has the molecular formula C20H26BrN3O3S and a molecular weight of 468.42 g/mol. Its IUPAC name is 4-bromo-N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide
PubChem CID11669948
Molecular FormulaC20H26BrN3O3S
Molecular Weight468.42 g/mol
Exact Mass467.09
IUPAC Name4-bromo-N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(Br)c(C)c2)cc1N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C20H26BrN3O3S/c1-13-9-17(6-7-18(13)21)28(25,26)23-16-5-8-20(27-4)19(10-16)24-11-14(2)22-15(3)12-24/h5-10,14-15,22-23H,11-12H2,1-4H3/t14-,15+
InChIKeyIAAHOBVHBHRXHC-GASCZTMLSA-N
XLogP3.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,5-difluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide
CID 69197431
4-(3-chloro-4-fluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide
CID 69196583
4-(2,3-dihydrothiophen-2-yl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide
CID 163735634
N-(4-bromo-3-methylphenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 39825061
N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-5-thiophen-3-ylthiophene-2-sulfonamide
CID 11648350
N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide
CID 69196679
4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-fluorobenzenesulfonamide
CID 59007060
4-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 6918647
4-bromo-N-(2-methoxy-4-methylphenyl)-3-methylbenzenesulfonamide
CID 60534380
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2,4-dimethoxyphenyl]-4-iodobenzenesulfonamide
CID 69197436
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 18180115
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-methyl-4-thiophen-3-ylbenzenesulfonamide
CID 69197149

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide (CID 11669948) is 4-bromo-N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(Br)c(C)c2)cc1N1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of 4-bromo-N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide?
The InChIKey is IAAHOBVHBHRXHC-GASCZTMLSA-N. The full InChI is InChI=1S/C20H26BrN3O3S/c1-13-9-17(6-7-18(13)21)28(25,26)23-16-5-8-20(27-4)19(10-16)24-11-14(2)22-15(3)12-24/h5-10,14-15,22-23H,11-12H2,1-4H3/t14-,15+.
What are the key properties of 4-bromo-N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide?
4-bromo-N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide has a molecular weight of 468.42 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 11669948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).