1-[(1R,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-sulfamoylphenoxy)-2-pyridinyl]urea

C22H18F2N4O5S — CID 118715063

IUPAC1-[(1R,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-sulfamoylphenoxy)-2-pyridinyl]urea
SMILESNS(=O)(=O)c1ccc(Oc2ccc(NC(=O)N[C@H]3[C@@H]4COc5c(F)ccc(F)c5[C@@H]43)nc2)cc1
InChIInChI=1S/C22H18F2N4O5S/c23-15-6-7-16(24)21-19(15)18-14(10-32-21)20(18)28-22(29)27-17-8-3-12(9-26-17)33-11-1-4-13(5-2-11)34(25,30)31/h1-9,14,18,20H,10H2,(H2,25,30,31)(H2,26,27,28,29)/t14-,18-,20+/m1/s1
InChIKeyDVOOAPIDOUTYBL-DJKXOVBDSA-N
MW488.47 g/mol
LogP3.10
Rot. Bonds5

About 1-[(1R,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-sulfamoylphenoxy)-2-pyridinyl]urea

1-[(1R,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-sulfamoylphenoxy)-2-pyridinyl]urea (PubChem CID 118715063) has the molecular formula C22H18F2N4O5S and a molecular weight of 488.47 g/mol. Its IUPAC name is 1-[(1R,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-sulfamoylphenoxy)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[(1R,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-sulfamoylphenoxy)-2-pyridinyl]urea
PubChem CID118715063
Molecular FormulaC22H18F2N4O5S
Molecular Weight488.47 g/mol
Exact Mass488.10
IUPAC Name1-[(1R,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-sulfamoylphenoxy)-2-pyridinyl]urea
SMILESNS(=O)(=O)c1ccc(Oc2ccc(NC(=O)N[C@H]3[C@@H]4COc5c(F)ccc(F)c5[C@@H]43)nc2)cc1
InChIInChI=1S/C22H18F2N4O5S/c23-15-6-7-16(24)21-19(15)18-14(10-32-21)20(18)28-22(29)27-17-8-3-12(9-26-17)33-11-1-4-13(5-2-11)34(25,30)31/h1-9,14,18,20H,10H2,(H2,25,30,31)(H2,26,27,28,29)/t14-,18-,20+/m1/s1
InChIKeyDVOOAPIDOUTYBL-DJKXOVBDSA-N
XLogP3.10
TPSA132.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-sulfamoylphenoxy)-2-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-sulfamoylphenoxy)-2-pyridinyl]urea?
The IUPAC name of 1-[(1R,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-sulfamoylphenoxy)-2-pyridinyl]urea (CID 118715063) is 1-[(1R,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-sulfamoylphenoxy)-2-pyridinyl]urea.
What is the SMILES notation for 1-[(1R,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-sulfamoylphenoxy)-2-pyridinyl]urea?
The canonical SMILES for 1-[(1R,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-sulfamoylphenoxy)-2-pyridinyl]urea is NS(=O)(=O)c1ccc(Oc2ccc(NC(=O)N[C@H]3[C@@H]4COc5c(F)ccc(F)c5[C@@H]43)nc2)cc1.
What is the InChIKey of 1-[(1R,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-sulfamoylphenoxy)-2-pyridinyl]urea?
The InChIKey is DVOOAPIDOUTYBL-DJKXOVBDSA-N. The full InChI is InChI=1S/C22H18F2N4O5S/c23-15-6-7-16(24)21-19(15)18-14(10-32-21)20(18)28-22(29)27-17-8-3-12(9-26-17)33-11-1-4-13(5-2-11)34(25,30)31/h1-9,14,18,20H,10H2,(H2,25,30,31)(H2,26,27,28,29)/t14-,18-,20+/m1/s1.
What are the key properties of 1-[(1R,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-sulfamoylphenoxy)-2-pyridinyl]urea?
1-[(1R,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-sulfamoylphenoxy)-2-pyridinyl]urea has a molecular weight of 488.47 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-sulfamoylphenoxy)-2-pyridinyl]urea is sourced from PubChem (CID 118715063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).