5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine

C20H19FN4O4S2 — CID 90313648

IUPAC5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCS(=O)(=O)CC3)cc2F)cn1
InChIInChI=1S/C20H19FN4O4S2/c21-18-11-14(5-6-16(18)15-12-23-20(22)24-13-15)17-3-1-2-4-19(17)31(28,29)25-7-9-30(26,27)10-8-25/h1-6,11-13H,7-10H2,(H2,22,23,24)
InChIKeyURPDPWXDZZOGEU-UHFFFAOYSA-N
MW462.53 g/mol
LogP1.95
Rot. Bonds4

About 5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine

5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine (PubChem CID 90313648) has the molecular formula C20H19FN4O4S2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine
PubChem CID90313648
Molecular FormulaC20H19FN4O4S2
Molecular Weight462.53 g/mol
Exact Mass462.08
IUPAC Name5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCS(=O)(=O)CC3)cc2F)cn1
InChIInChI=1S/C20H19FN4O4S2/c21-18-11-14(5-6-16(18)15-12-23-20(22)24-13-15)17-3-1-2-4-19(17)31(28,29)25-7-9-30(26,27)10-8-25/h1-6,11-13H,7-10H2,(H2,22,23,24)
InChIKeyURPDPWXDZZOGEU-UHFFFAOYSA-N
XLogP1.95
TPSA123.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine?
The IUPAC name of 5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine (CID 90313648) is 5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine is Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCS(=O)(=O)CC3)cc2F)cn1.
What is the InChIKey of 5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine?
The InChIKey is URPDPWXDZZOGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4S2/c21-18-11-14(5-6-16(18)15-12-23-20(22)24-13-15)17-3-1-2-4-19(17)31(28,29)25-7-9-30(26,27)10-8-25/h1-6,11-13H,7-10H2,(H2,22,23,24).
What are the key properties of 5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine?
5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine has a molecular weight of 462.53 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine is sourced from PubChem (CID 90313648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).