1-[5-[4-(tert-butylsulfamoyl)phenoxy]-2-pyridinyl]-3-[(1S)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]urea

C26H26F2N4O5S — CID 143075354

About 1-[5-[4-(tert-butylsulfamoyl)phenoxy]-2-pyridinyl]-3-[(1S)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]urea

1-[5-[4-(tert-butylsulfamoyl)phenoxy]-2-pyridinyl]-3-[(1S)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]urea (PubChem CID 143075354) has the molecular formula C26H26F2N4O5S and a molecular weight of 544.58 g/mol. Its IUPAC name is 1-[5-[4-(tert-butylsulfamoyl)phenoxy]-2-pyridinyl]-3-[(1S)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[5-[4-(tert-butylsulfamoyl)phenoxy]-2-pyridinyl]-3-[(1S)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]urea
• PubChem CID: 143075354
• Molecular Formula: C26H26F2N4O5S
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.16
• IUPAC Name: 1-[5-[4-(tert-butylsulfamoyl)phenoxy]-2-pyridinyl]-3-[(1S)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]urea
• SMILES: CC(C)(C)NS(=O)(=O)c1ccc(Oc2ccc(NC(=O)N[C@@H]3C4COc5c(F)ccc(F)c5C43)nc2)cc1
• InChI: InChI=1S/C26H26F2N4O5S/c1-26(2,3)32-38(34,35)16-7-4-14(5-8-16)37-15-6-11-20(29-12-15)30-25(33)31-23-17-13-36-24-19(28)10-9-18(27)22(24)21(17)23/h4-12,17,21,23,32H,13H2,1-3H3,(H2,29,30,31,33)/t17?,21?,23-/m1/s1
• InChIKey: BSFLJFBBUKAGAP-MUEFNIMKSA-N
• XLogP: 4.53
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(tert-butylsulfamoyl)phenoxy]-2-pyridinyl]-3-[(1S)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]urea?

The IUPAC name of 1-[5-[4-(tert-butylsulfamoyl)phenoxy]-2-pyridinyl]-3-[(1S)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]urea (CID 143075354) is 1-[5-[4-(tert-butylsulfamoyl)phenoxy]-2-pyridinyl]-3-[(1S)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]urea.

What is the SMILES notation for 1-[5-[4-(tert-butylsulfamoyl)phenoxy]-2-pyridinyl]-3-[(1S)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]urea?

The canonical SMILES for 1-[5-[4-(tert-butylsulfamoyl)phenoxy]-2-pyridinyl]-3-[(1S)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]urea is CC(C)(C)NS(=O)(=O)c1ccc(Oc2ccc(NC(=O)N[C@@H]3C4COc5c(F)ccc(F)c5C43)nc2)cc1.

What is the InChIKey of 1-[5-[4-(tert-butylsulfamoyl)phenoxy]-2-pyridinyl]-3-[(1S)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]urea?

The InChIKey is BSFLJFBBUKAGAP-MUEFNIMKSA-N. The full InChI is InChI=1S/C26H26F2N4O5S/c1-26(2,3)32-38(34,35)16-7-4-14(5-8-16)37-15-6-11-20(29-12-15)30-25(33)31-23-17-13-36-24-19(28)10-9-18(27)22(24)21(17)23/h4-12,17,21,23,32H,13H2,1-3H3,(H2,29,30,31,33)/t17?,21?,23-/m1/s1.

What are the key properties of 1-[5-[4-(tert-butylsulfamoyl)phenoxy]-2-pyridinyl]-3-[(1S)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]urea?

1-[5-[4-(tert-butylsulfamoyl)phenoxy]-2-pyridinyl]-3-[(1S)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]urea has a molecular weight of 544.58 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-(tert-butylsulfamoyl)phenoxy]-2-pyridinyl]-3-[(1S)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]urea is sourced from PubChem (CID 143075354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).