4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-7-chloro-2-(hydroxymethyl)-N-methylcyclohepta-1,3,6-triene-1-sulfonamide

C17H22BrClN4O5S — CID 143207007

About 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-7-chloro-2-(hydroxymethyl)-N-methylcyclohepta-1,3,6-triene-1-sulfonamide

4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-7-chloro-2-(hydroxymethyl)-N-methylcyclohepta-1,3,6-triene-1-sulfonamide (PubChem CID 143207007) has the molecular formula C17H22BrClN4O5S and a molecular weight of 509.81 g/mol. Its IUPAC name is 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-7-chloro-2-(hydroxymethyl)-N-methylcyclohepta-1,3,6-triene-1-sulfonamide.

Molecular Properties

• Compound Name: 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-7-chloro-2-(hydroxymethyl)-N-methylcyclohepta-1,3,6-triene-1-sulfonamide
• PubChem CID: 143207007
• Molecular Formula: C17H22BrClN4O5S
• Molecular Weight: 509.81 g/mol
• Exact Mass: 508.02
• IUPAC Name: 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-7-chloro-2-(hydroxymethyl)-N-methylcyclohepta-1,3,6-triene-1-sulfonamide
• SMILES: CNS(=O)(=O)C1=C(CO)C=C(Nc2ncc(Br)c(O[C@H](C)[C@@H](C)O)n2)CC=C1Cl
• InChI: InChI=1S/C17H22BrClN4O5S/c1-9(25)10(2)28-16-13(18)7-21-17(23-16)22-12-4-5-14(19)15(11(6-12)8-24)29(26,27)20-3/h5-7,9-10,20,24-25H,4,8H2,1-3H3,(H,21,22,23)/t9-,10-/m1/s1
• InChIKey: YHXJGULHAGYNBI-NXEZZACHSA-N
• XLogP: 2.01
• TPSA: 133.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.81
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-7-chloro-2-(hydroxymethyl)-N-methylcyclohepta-1,3,6-triene-1-sulfonamide?

The IUPAC name of 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-7-chloro-2-(hydroxymethyl)-N-methylcyclohepta-1,3,6-triene-1-sulfonamide (CID 143207007) is 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-7-chloro-2-(hydroxymethyl)-N-methylcyclohepta-1,3,6-triene-1-sulfonamide.

What is the SMILES notation for 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-7-chloro-2-(hydroxymethyl)-N-methylcyclohepta-1,3,6-triene-1-sulfonamide?

The canonical SMILES for 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-7-chloro-2-(hydroxymethyl)-N-methylcyclohepta-1,3,6-triene-1-sulfonamide is CNS(=O)(=O)C1=C(CO)C=C(Nc2ncc(Br)c(O[C@H](C)[C@@H](C)O)n2)CC=C1Cl.

What is the InChIKey of 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-7-chloro-2-(hydroxymethyl)-N-methylcyclohepta-1,3,6-triene-1-sulfonamide?

The InChIKey is YHXJGULHAGYNBI-NXEZZACHSA-N. The full InChI is InChI=1S/C17H22BrClN4O5S/c1-9(25)10(2)28-16-13(18)7-21-17(23-16)22-12-4-5-14(19)15(11(6-12)8-24)29(26,27)20-3/h5-7,9-10,20,24-25H,4,8H2,1-3H3,(H,21,22,23)/t9-,10-/m1/s1.

What are the key properties of 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-7-chloro-2-(hydroxymethyl)-N-methylcyclohepta-1,3,6-triene-1-sulfonamide?

4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-7-chloro-2-(hydroxymethyl)-N-methylcyclohepta-1,3,6-triene-1-sulfonamide has a molecular weight of 509.81 g/mol, XLogP of 2.01, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-7-chloro-2-(hydroxymethyl)-N-methylcyclohepta-1,3,6-triene-1-sulfonamide is sourced from PubChem (CID 143207007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).