3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide

C20H21FN4O3S — CID 91800601

IUPAC3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)C)cc1Nc1ncc(-c2cccc(F)c2)cn1
InChIInChI=1S/C20H21FN4O3S/c1-13(2)25-29(26,27)17-7-8-19(28-3)18(10-17)24-20-22-11-15(12-23-20)14-5-4-6-16(21)9-14/h4-13,25H,1-3H3,(H,22,23,24)
InChIKeyKNMUKAAFIINXHC-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.72
Rot. Bonds7

About 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide

3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide (PubChem CID 91800601) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide
PubChem CID91800601
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)C)cc1Nc1ncc(-c2cccc(F)c2)cn1
InChIInChI=1S/C20H21FN4O3S/c1-13(2)25-29(26,27)17-7-8-19(28-3)18(10-17)24-20-22-11-15(12-23-20)14-5-4-6-16(21)9-14/h4-13,25H,1-3H3,(H,22,23,24)
InChIKeyKNMUKAAFIINXHC-UHFFFAOYSA-N
XLogP3.72
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide (CID 91800601) is 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)C)cc1Nc1ncc(-c2cccc(F)c2)cn1.
What is the InChIKey of 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide?
The InChIKey is KNMUKAAFIINXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-13(2)25-29(26,27)17-7-8-19(28-3)18(10-17)24-20-22-11-15(12-23-20)14-5-4-6-16(21)9-14/h4-13,25H,1-3H3,(H,22,23,24).
What are the key properties of 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide?
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide has a molecular weight of 416.48 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 91800601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).