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

C23H26FN3O4S — CID 24803348

IUPACN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-fluoro-4-(furan-2-yl)benzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccco2)cc1F
InChIInChI=1S/C23H26FN3O4S/c1-15-13-27(14-16(2)25-15)18-7-8-22(30-3)20(12-18)26-32(28,29)23-9-6-17(11-19(23)24)21-5-4-10-31-21/h4-12,15-16,25-26H,13-14H2,1-3H3/t15-,16+
InChIKeyQHSMGCROJHCGDN-IYBDPMFKSA-N
MW459.54 g/mol
LogP4.08
Rot. Bonds6

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

N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-fluoro-4-(furan-2-yl)benzenesulfonamide (PubChem CID 24803348) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-fluoro-4-(furan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-fluoro-4-(furan-2-yl)benzenesulfonamide
PubChem CID24803348
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC NameN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-fluoro-4-(furan-2-yl)benzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccco2)cc1F
InChIInChI=1S/C23H26FN3O4S/c1-15-13-27(14-16(2)25-15)18-7-8-22(30-3)20(12-18)26-32(28,29)23-9-6-17(11-19(23)24)21-5-4-10-31-21/h4-12,15-16,25-26H,13-14H2,1-3H3/t15-,16+
InChIKeyQHSMGCROJHCGDN-IYBDPMFKSA-N
XLogP4.08
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.08
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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-fluoro-4-(furan-2-yl)benzenesulfonamide?
The IUPAC name of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-fluoro-4-(furan-2-yl)benzenesulfonamide (CID 24803348) is N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-fluoro-4-(furan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-fluoro-4-(furan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-fluoro-4-(furan-2-yl)benzenesulfonamide is COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccco2)cc1F.
What is the InChIKey of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-fluoro-4-(furan-2-yl)benzenesulfonamide?
The InChIKey is QHSMGCROJHCGDN-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-15-13-27(14-16(2)25-15)18-7-8-22(30-3)20(12-18)26-32(28,29)23-9-6-17(11-19(23)24)21-5-4-10-31-21/h4-12,15-16,25-26H,13-14H2,1-3H3/t15-,16+.
What are the key properties of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-fluoro-4-(furan-2-yl)benzenesulfonamide?
N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-fluoro-4-(furan-2-yl)benzenesulfonamide has a molecular weight of 459.54 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-fluoro-4-(furan-2-yl)benzenesulfonamide is sourced from PubChem (CID 24803348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).