N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide

C28H30N4O4S2 — CID 100796397

About N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide

N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide (PubChem CID 100796397) has the molecular formula C28H30N4O4S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide
• PubChem CID: 100796397
• Molecular Formula: C28H30N4O4S2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.17
• IUPAC Name: N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide
• SMILES: CNc1nc(-c2ccc(OC)c(NC(=O)CCc3ccc(S(=O)(=O)N[C@H](C)c4ccccc4)cc3)c2)cs1
• InChI: InChI=1S/C28H30N4O4S2/c1-19(21-7-5-4-6-8-21)32-38(34,35)23-13-9-20(10-14-23)11-16-27(33)30-24-17-22(12-15-26(24)36-3)25-18-37-28(29-2)31-25/h4-10,12-15,17-19,32H,11,16H2,1-3H3,(H,29,31)(H,30,33)/t19-/m1/s1
• InChIKey: DZUSHQPNTIGISS-LJQANCHMSA-N
• XLogP: 5.47
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide?

The IUPAC name of N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide (CID 100796397) is N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide.

What is the SMILES notation for N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide?

The canonical SMILES for N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide is CNc1nc(-c2ccc(OC)c(NC(=O)CCc3ccc(S(=O)(=O)N[C@H](C)c4ccccc4)cc3)c2)cs1.

What is the InChIKey of N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide?

The InChIKey is DZUSHQPNTIGISS-LJQANCHMSA-N. The full InChI is InChI=1S/C28H30N4O4S2/c1-19(21-7-5-4-6-8-21)32-38(34,35)23-13-9-20(10-14-23)11-16-27(33)30-24-17-22(12-15-26(24)36-3)25-18-37-28(29-2)31-25/h4-10,12-15,17-19,32H,11,16H2,1-3H3,(H,29,31)(H,30,33)/t19-/m1/s1.

What are the key properties of N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide?

N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide has a molecular weight of 550.71 g/mol, XLogP of 5.47, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 100796397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).