ethyl acetate;N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide

C31H37N5O6S2 — CID 143608106

About ethyl acetate;N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide

ethyl acetate;N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide (PubChem CID 143608106) has the molecular formula C31H37N5O6S2 and a molecular weight of 639.80 g/mol. Its IUPAC name is ethyl acetate;N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: ethyl acetate;N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide
• PubChem CID: 143608106
• Molecular Formula: C31H37N5O6S2
• Molecular Weight: 639.80 g/mol
• Exact Mass: 639.22
• IUPAC Name: ethyl acetate;N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide
• SMILES: C=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)c(N[C@H](C)CO)n2)c1.CCOC(C)=O
• InChI: InChI=1S/C27H29N5O4S2.C4H8O2/c1-19(18-33)29-26-25(17-28-27(31-26)30-22-8-7-11-24(16-22)37(2,3)34)20-12-14-21(15-13-20)32-38(35,36)23-9-5-4-6-10-23;1-3-6-4(2)5/h4-17,19,32-33H,2,18H2,1,3H3,(H2,28,29,30,31);3H2,1-2H3/t19-,37?;/m1./s1
• InChIKey: WMNJXHXCBRCDTC-CYAKPSANSA-N
• XLogP: 4.76
• TPSA: 159.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.80
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide?

The IUPAC name of ethyl acetate;N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide (CID 143608106) is ethyl acetate;N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for ethyl acetate;N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide?

The canonical SMILES for ethyl acetate;N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide is C=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)c(N[C@H](C)CO)n2)c1.CCOC(C)=O.

What is the InChIKey of ethyl acetate;N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide?

The InChIKey is WMNJXHXCBRCDTC-CYAKPSANSA-N. The full InChI is InChI=1S/C27H29N5O4S2.C4H8O2/c1-19(18-33)29-26-25(17-28-27(31-26)30-22-8-7-11-24(16-22)37(2,3)34)20-12-14-21(15-13-20)32-38(35,36)23-9-5-4-6-10-23;1-3-6-4(2)5/h4-17,19,32-33H,2,18H2,1,3H3,(H2,28,29,30,31);3H2,1-2H3/t19-,37?;/m1./s1.

What are the key properties of ethyl acetate;N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide?

ethyl acetate;N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide has a molecular weight of 639.80 g/mol, XLogP of 4.76, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl acetate;N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 143608106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).