1-(4-fluorophenyl)-3-[3-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonylurea

C30H29FN4O5S — CID 59118184

About 1-(4-fluorophenyl)-3-[3-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonylurea

1-(4-fluorophenyl)-3-[3-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonylurea (PubChem CID 59118184) has the molecular formula C30H29FN4O5S and a molecular weight of 576.65 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[3-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonylurea.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-3-[3-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonylurea
• PubChem CID: 59118184
• Molecular Formula: C30H29FN4O5S
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.18
• IUPAC Name: 1-(4-fluorophenyl)-3-[3-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonylurea
• SMILES: O=C(Nc1ccc(F)cc1)NS(=O)(=O)c1cccc(-c2ccc3c(c2)CC[C@H](CNC[C@H](O)c2cccnc2)O3)c1
• InChI: InChI=1S/C30H29FN4O5S/c31-24-8-10-25(11-9-24)34-30(37)35-41(38,39)27-5-1-3-20(16-27)21-7-13-29-22(15-21)6-12-26(40-29)18-33-19-28(36)23-4-2-14-32-17-23/h1-5,7-11,13-17,26,28,33,36H,6,12,18-19H2,(H2,34,35,37)/t26-,28+/m1/s1
• InChIKey: ZXTHESZZAUHNMC-IAPPQJPRSA-N
• XLogP: 4.41
• TPSA: 129.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[3-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonylurea?

The IUPAC name of 1-(4-fluorophenyl)-3-[3-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonylurea (CID 59118184) is 1-(4-fluorophenyl)-3-[3-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonylurea.

What is the SMILES notation for 1-(4-fluorophenyl)-3-[3-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonylurea?

The canonical SMILES for 1-(4-fluorophenyl)-3-[3-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonylurea is O=C(Nc1ccc(F)cc1)NS(=O)(=O)c1cccc(-c2ccc3c(c2)CC[C@H](CNC[C@H](O)c2cccnc2)O3)c1.

What is the InChIKey of 1-(4-fluorophenyl)-3-[3-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonylurea?

The InChIKey is ZXTHESZZAUHNMC-IAPPQJPRSA-N. The full InChI is InChI=1S/C30H29FN4O5S/c31-24-8-10-25(11-9-24)34-30(37)35-41(38,39)27-5-1-3-20(16-27)21-7-13-29-22(15-21)6-12-26(40-29)18-33-19-28(36)23-4-2-14-32-17-23/h1-5,7-11,13-17,26,28,33,36H,6,12,18-19H2,(H2,34,35,37)/t26-,28+/m1/s1.

What are the key properties of 1-(4-fluorophenyl)-3-[3-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonylurea?

1-(4-fluorophenyl)-3-[3-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonylurea has a molecular weight of 576.65 g/mol, XLogP of 4.41, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-3-[3-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonylurea is sourced from PubChem (CID 59118184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).