N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide

C23H27FN4O4S — CID 24969111

IUPACN-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)nc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)c(F)c1
InChIInChI=1S/C23H27FN4O4S/c1-14-12-28(13-15(2)25-14)22-10-9-21(31-4)23(26-22)27-33(29,30)17-6-7-18(19(24)11-17)20-8-5-16(3)32-20/h5-11,14-15,25H,12-13H2,1-4H3,(H,26,27)/t14-,15+
InChIKeyVJXQOGGTCICSAP-GASCZTMLSA-N
MW474.56 g/mol
LogP3.79
Rot. Bonds6

About N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide

N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide (PubChem CID 24969111) has the molecular formula C23H27FN4O4S and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
PubChem CID24969111
Molecular FormulaC23H27FN4O4S
Molecular Weight474.56 g/mol
Exact Mass474.17
IUPAC NameN-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)nc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)c(F)c1
InChIInChI=1S/C23H27FN4O4S/c1-14-12-28(13-15(2)25-14)22-10-9-21(31-4)23(26-22)27-33(29,30)17-6-7-18(19(24)11-17)20-8-5-16(3)32-20/h5-11,14-15,25H,12-13H2,1-4H3,(H,26,27)/t14-,15+
InChIKeyVJXQOGGTCICSAP-GASCZTMLSA-N
XLogP3.79
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
The IUPAC name of N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide (CID 24969111) is N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
The canonical SMILES for N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide is COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)nc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)c(F)c1.
What is the InChIKey of N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
The InChIKey is VJXQOGGTCICSAP-GASCZTMLSA-N. The full InChI is InChI=1S/C23H27FN4O4S/c1-14-12-28(13-15(2)25-14)22-10-9-21(31-4)23(26-22)27-33(29,30)17-6-7-18(19(24)11-17)20-8-5-16(3)32-20/h5-11,14-15,25H,12-13H2,1-4H3,(H,26,27)/t14-,15+.
What are the key properties of N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide has a molecular weight of 474.56 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide is sourced from PubChem (CID 24969111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).