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

C21H24FN5O3S — CID 24969112

IUPACN-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
SMILESCc1ccc(-c2ccc(S(=O)(=O)Nc3ccnc(N4C[C@@H](C)N[C@@H](C)C4)n3)cc2F)o1
InChIInChI=1S/C21H24FN5O3S/c1-13-11-27(12-14(2)24-13)21-23-9-8-20(25-21)26-31(28,29)16-5-6-17(18(22)10-16)19-7-4-15(3)30-19/h4-10,13-14,24H,11-12H2,1-3H3,(H,23,25,26)/t13-,14+
InChIKeyXPVALBXVQVNPIO-OKILXGFUSA-N
MW445.52 g/mol
LogP3.17
Rot. Bonds5

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

N-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide (PubChem CID 24969112) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
PubChem CID24969112
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC NameN-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
SMILESCc1ccc(-c2ccc(S(=O)(=O)Nc3ccnc(N4C[C@@H](C)N[C@@H](C)C4)n3)cc2F)o1
InChIInChI=1S/C21H24FN5O3S/c1-13-11-27(12-14(2)24-13)21-23-9-8-20(25-21)26-31(28,29)16-5-6-17(18(22)10-16)19-7-4-15(3)30-19/h4-10,13-14,24H,11-12H2,1-3H3,(H,23,25,26)/t13-,14+
InChIKeyXPVALBXVQVNPIO-OKILXGFUSA-N
XLogP3.17
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
The IUPAC name of N-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide (CID 24969112) is N-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
The canonical SMILES for N-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide is Cc1ccc(-c2ccc(S(=O)(=O)Nc3ccnc(N4C[C@@H](C)N[C@@H](C)C4)n3)cc2F)o1.
What is the InChIKey of N-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
The InChIKey is XPVALBXVQVNPIO-OKILXGFUSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-13-11-27(12-14(2)24-13)21-23-9-8-20(25-21)26-31(28,29)16-5-6-17(18(22)10-16)19-7-4-15(3)30-19/h4-10,13-14,24H,11-12H2,1-3H3,(H,23,25,26)/t13-,14+.
What are the key properties of N-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
N-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide has a molecular weight of 445.52 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide is sourced from PubChem (CID 24969112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).