N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2,5-difluoro-4-(furan-2-yl)benzenesulfonamide

C23H25F2N3O4S — CID 69194533

IUPACN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2,5-difluoro-4-(furan-2-yl)benzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1cc(F)c(-c2ccco2)cc1F
InChIInChI=1S/C23H25F2N3O4S/c1-14-12-28(13-15(2)26-14)16-6-7-22(31-3)20(9-16)27-33(29,30)23-11-18(24)17(10-19(23)25)21-5-4-8-32-21/h4-11,14-15,26-27H,12-13H2,1-3H3/t14-,15+
InChIKeyXPHQXUNKBDGGEC-GASCZTMLSA-N
MW477.53 g/mol
LogP4.22
Rot. Bonds6

About N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2,5-difluoro-4-(furan-2-yl)benzenesulfonamide

N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2,5-difluoro-4-(furan-2-yl)benzenesulfonamide (PubChem CID 69194533) has the molecular formula C23H25F2N3O4S and a molecular weight of 477.53 g/mol. Its IUPAC name is N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2,5-difluoro-4-(furan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2,5-difluoro-4-(furan-2-yl)benzenesulfonamide
PubChem CID69194533
Molecular FormulaC23H25F2N3O4S
Molecular Weight477.53 g/mol
Exact Mass477.15
IUPAC NameN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2,5-difluoro-4-(furan-2-yl)benzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1cc(F)c(-c2ccco2)cc1F
InChIInChI=1S/C23H25F2N3O4S/c1-14-12-28(13-15(2)26-14)16-6-7-22(31-3)20(9-16)27-33(29,30)23-11-18(24)17(10-19(23)25)21-5-4-8-32-21/h4-11,14-15,26-27H,12-13H2,1-3H3/t14-,15+
InChIKeyXPHQXUNKBDGGEC-GASCZTMLSA-N
XLogP4.22
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2,5-difluoro-4-(furan-2-yl)benzenesulfonamide?
The IUPAC name of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2,5-difluoro-4-(furan-2-yl)benzenesulfonamide (CID 69194533) is N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2,5-difluoro-4-(furan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2,5-difluoro-4-(furan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2,5-difluoro-4-(furan-2-yl)benzenesulfonamide is COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1cc(F)c(-c2ccco2)cc1F.
What is the InChIKey of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2,5-difluoro-4-(furan-2-yl)benzenesulfonamide?
The InChIKey is XPHQXUNKBDGGEC-GASCZTMLSA-N. The full InChI is InChI=1S/C23H25F2N3O4S/c1-14-12-28(13-15(2)26-14)16-6-7-22(31-3)20(9-16)27-33(29,30)23-11-18(24)17(10-19(23)25)21-5-4-8-32-21/h4-11,14-15,26-27H,12-13H2,1-3H3/t14-,15+.
What are the key properties of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2,5-difluoro-4-(furan-2-yl)benzenesulfonamide?
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2,5-difluoro-4-(furan-2-yl)benzenesulfonamide has a molecular weight of 477.53 g/mol, XLogP of 4.22, 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-methoxyphenyl]-2,5-difluoro-4-(furan-2-yl)benzenesulfonamide is sourced from PubChem (CID 69194533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).