N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-4-methoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide

C23H26FN3O3S2 — CID 69198105

IUPACN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-4-methoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide
SMILESCOc1cc(F)c(NS(=O)(=O)c2ccc(-c3cccs3)cc2)cc1N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C23H26FN3O3S2/c1-15-13-27(14-16(2)25-15)21-12-20(19(24)11-22(21)30-3)26-32(28,29)18-8-6-17(7-9-18)23-5-4-10-31-23/h4-12,15-16,25-26H,13-14H2,1-3H3/t15-,16+
InChIKeyXNFOWGZCVHMSCW-IYBDPMFKSA-N
MW475.61 g/mol
LogP4.55
Rot. Bonds6

About N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-4-methoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide

N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-4-methoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide (PubChem CID 69198105) has the molecular formula C23H26FN3O3S2 and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-4-methoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-4-methoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide
PubChem CID69198105
Molecular FormulaC23H26FN3O3S2
Molecular Weight475.61 g/mol
Exact Mass475.14
IUPAC NameN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-4-methoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide
SMILESCOc1cc(F)c(NS(=O)(=O)c2ccc(-c3cccs3)cc2)cc1N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C23H26FN3O3S2/c1-15-13-27(14-16(2)25-15)21-12-20(19(24)11-22(21)30-3)26-32(28,29)18-8-6-17(7-9-18)23-5-4-10-31-23/h4-12,15-16,25-26H,13-14H2,1-3H3/t15-,16+
InChIKeyXNFOWGZCVHMSCW-IYBDPMFKSA-N
XLogP4.55
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(3,5-dimethylpiperazin-1-yl)-2-ethoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide
CID 69194399
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2,4-dimethoxyphenyl]-4-iodobenzenesulfonamide
CID 69197436
N-[5-(3,5-dimethylpiperazin-1-yl)-2-fluorophenyl]-2-fluoro-4-thiophen-2-ylbenzenesulfonamide
CID 69195301
N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-6-thiophen-2-ylpyridine-3-sulfonamide
CID 69195081
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methoxy-4-thiophen-2-ylbenzenesulfonamide;4-(furan-3-yl)-2-methoxybenzenesulfonamide
CID 69445654
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-(3-chloro-4-fluorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]benzenesulfonamide
CID 69194576
N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-4-(2-fluorophenyl)benzenesulfonamide;N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-thiophen-3-ylthiophene-2-sulfonamide
CID 161286972
N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-3-fluoro-4-(5-methylthiophen-3-yl)benzenesulfonamide
CID 69194599
4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-fluorobenzenesulfonamide
CID 59007060
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(4-fluorophenyl)thiophene-2-sulfonamide
CID 69197633

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-4-methoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide?
The IUPAC name of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-4-methoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide (CID 69198105) is N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-4-methoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-4-methoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide?
The canonical SMILES for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-4-methoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide is COc1cc(F)c(NS(=O)(=O)c2ccc(-c3cccs3)cc2)cc1N1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-4-methoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide?
The InChIKey is XNFOWGZCVHMSCW-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H26FN3O3S2/c1-15-13-27(14-16(2)25-15)21-12-20(19(24)11-22(21)30-3)26-32(28,29)18-8-6-17(7-9-18)23-5-4-10-31-23/h4-12,15-16,25-26H,13-14H2,1-3H3/t15-,16+.
What are the key properties of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-4-methoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide?
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-4-methoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide has a molecular weight of 475.61 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-4-methoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide is sourced from PubChem (CID 69198105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).