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

C46H53FN6O6S4 — CID 161286972

IUPACN-[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
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccsc2)s1.COc1ccc(NS(=O)(=O)c2ccc(-c3ccccc3F)cc2)cc1N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C25H28FN3O3S.C21H25N3O3S3/c1-17-15-29(16-18(2)27-17)24-14-20(10-13-25(24)32-3)28-33(30,31)21-11-8-19(9-12-21)22-6-4-5-7-23(22)26;1-14-11-24(12-15(2)22-14)17-4-5-19(27-3)18(10-17)23-30(25,26)21-7-6-20(29-21)16-8-9-28-13-16/h4-14,17-18,27-28H,15-16H2,1-3H3;4-10,13-15,22-23H,11-12H2,1-3H3/t17-,18+;14-,15+
InChIKeyVFVRMWCVQBPEJT-SIDVBODZSA-N
MW933.23 g/mol
LogP8.96
Rot. Bonds12

About 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

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 (PubChem CID 161286972) has the molecular formula C46H53FN6O6S4 and a molecular weight of 933.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID161286972
Molecular FormulaC46H53FN6O6S4
Molecular Weight933.23 g/mol
Exact Mass932.29
IUPAC NameN-[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
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccsc2)s1.COc1ccc(NS(=O)(=O)c2ccc(-c3ccccc3F)cc2)cc1N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C25H28FN3O3S.C21H25N3O3S3/c1-17-15-29(16-18(2)27-17)24-14-20(10-13-25(24)32-3)28-33(30,31)21-11-8-19(9-12-21)22-6-4-5-7-23(22)26;1-14-11-24(12-15(2)22-14)17-4-5-19(27-3)18(10-17)23-30(25,26)21-7-6-20(29-21)16-8-9-28-13-16/h4-14,17-18,27-28H,15-16H2,1-3H3;4-10,13-15,22-23H,11-12H2,1-3H3/t17-,18+;14-,15+
InChIKeyVFVRMWCVQBPEJT-SIDVBODZSA-N
XLogP8.96
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.23
LogP ≤ 58.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-5-thiophen-3-ylthiophene-2-sulfonamide
CID 11648350
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(4-fluorophenyl)thiophene-2-sulfonamide
CID 69197633
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-methyl-4-thiophen-3-ylbenzenesulfonamide
CID 69197149
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(3-methylphenyl)thiophene-2-sulfonamide
CID 69197089
5-(3-chlorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide
CID 69195080
4-(3,5-difluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide
CID 69197431
N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-3-fluoro-4-(5-methylthiophen-3-yl)benzenesulfonamide
CID 69194599
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-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-4-methoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide
CID 69198105
N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyridin-2-ylbenzenesulfonamide
CID 142687146
4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-fluorobenzenesulfonamide
CID 59007060

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccsc2)s1.COc1ccc(NS(=O)(=O)c2ccc(-c3ccccc3F)cc2)cc1N1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of 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?
The InChIKey is VFVRMWCVQBPEJT-SIDVBODZSA-N. The full InChI is InChI=1S/C25H28FN3O3S.C21H25N3O3S3/c1-17-15-29(16-18(2)27-17)24-14-20(10-13-25(24)32-3)28-33(30,31)21-11-8-19(9-12-21)22-6-4-5-7-23(22)26;1-14-11-24(12-15(2)22-14)17-4-5-19(27-3)18(10-17)23-30(25,26)21-7-6-20(29-21)16-8-9-28-13-16/h4-14,17-18,27-28H,15-16H2,1-3H3;4-10,13-15,22-23H,11-12H2,1-3H3/t17-,18+;14-,15+.
What are the key properties of 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?
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 has a molecular weight of 933.23 g/mol, XLogP of 8.96, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161286972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).