(4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide

C33H34F2N4O5S — CID 155148161

About (4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide

(4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 155148161) has the molecular formula C33H34F2N4O5S and a molecular weight of 636.72 g/mol. Its IUPAC name is (4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: (4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 155148161
• Molecular Formula: C33H34F2N4O5S
• Molecular Weight: 636.72 g/mol
• Exact Mass: 636.22
• IUPAC Name: (4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: COc1ccc(CN(c2ncccn2)S(=O)(=O)c2cc3c(cc2F)[C@@H](N2CCCC[C@H]2c2ccc(F)cc2)CCO3)c(OC)c1
• InChI: InChI=1S/C33H34F2N4O5S/c1-42-25-12-9-23(30(18-25)43-2)21-39(33-36-14-5-15-37-33)45(40,41)32-20-31-26(19-27(32)35)29(13-17-44-31)38-16-4-3-6-28(38)22-7-10-24(34)11-8-22/h5,7-12,14-15,18-20,28-29H,3-4,6,13,16-17,21H2,1-2H3/t28-,29-/m0/s1
• InChIKey: MATYVIKZBKNQBB-VMPREFPWSA-N
• XLogP: 6.22
• TPSA: 94.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.72
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?

The IUPAC name of (4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide (CID 155148161) is (4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

What is the SMILES notation for (4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?

The canonical SMILES for (4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide is COc1ccc(CN(c2ncccn2)S(=O)(=O)c2cc3c(cc2F)[C@@H](N2CCCC[C@H]2c2ccc(F)cc2)CCO3)c(OC)c1.

What is the InChIKey of (4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?

The InChIKey is MATYVIKZBKNQBB-VMPREFPWSA-N. The full InChI is InChI=1S/C33H34F2N4O5S/c1-42-25-12-9-23(30(18-25)43-2)21-39(33-36-14-5-15-37-33)45(40,41)32-20-31-26(19-27(32)35)29(13-17-44-31)38-16-4-3-6-28(38)22-7-10-24(34)11-8-22/h5,7-12,14-15,18-20,28-29H,3-4,6,13,16-17,21H2,1-2H3/t28-,29-/m0/s1.

What are the key properties of (4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?

(4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 636.72 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 155148161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).