4-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]benzenesulfonamide

C23H18ClF2N3O4S — CID 118153350

IUPAC4-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2ccc3nc4c(n3c2)[C@@H](c2cc(Cl)ccc2OC(F)F)C[C@H]4O)cc1
InChIInChI=1S/C23H18ClF2N3O4S/c24-14-4-7-19(33-23(25)26)16(9-14)17-10-18(30)21-22(17)29-11-13(3-8-20(29)28-21)12-1-5-15(6-2-12)34(27,31)32/h1-9,11,17-18,23,30H,10H2,(H2,27,31,32)/t17-,18-/m1/s1
InChIKeyCQODZPCFDGTQMV-QZTJIDSGSA-N
MW505.93 g/mol
LogP4.47
Rot. Bonds5

About 4-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]benzenesulfonamide

4-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]benzenesulfonamide (PubChem CID 118153350) has the molecular formula C23H18ClF2N3O4S and a molecular weight of 505.93 g/mol. Its IUPAC name is 4-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]benzenesulfonamide
PubChem CID118153350
Molecular FormulaC23H18ClF2N3O4S
Molecular Weight505.93 g/mol
Exact Mass505.07
IUPAC Name4-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2ccc3nc4c(n3c2)[C@@H](c2cc(Cl)ccc2OC(F)F)C[C@H]4O)cc1
InChIInChI=1S/C23H18ClF2N3O4S/c24-14-4-7-19(33-23(25)26)16(9-14)17-10-18(30)21-22(17)29-11-13(3-8-20(29)28-21)12-1-5-15(6-2-12)34(27,31)32/h1-9,11,17-18,23,30H,10H2,(H2,27,31,32)/t17-,18-/m1/s1
InChIKeyCQODZPCFDGTQMV-QZTJIDSGSA-N
XLogP4.47
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.93
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]benzenesulfonamide?
The IUPAC name of 4-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]benzenesulfonamide (CID 118153350) is 4-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]benzenesulfonamide?
The canonical SMILES for 4-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2ccc3nc4c(n3c2)[C@@H](c2cc(Cl)ccc2OC(F)F)C[C@H]4O)cc1.
What is the InChIKey of 4-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]benzenesulfonamide?
The InChIKey is CQODZPCFDGTQMV-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H18ClF2N3O4S/c24-14-4-7-19(33-23(25)26)16(9-14)17-10-18(30)21-22(17)29-11-13(3-8-20(29)28-21)12-1-5-15(6-2-12)34(27,31)32/h1-9,11,17-18,23,30H,10H2,(H2,27,31,32)/t17-,18-/m1/s1.
What are the key properties of 4-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]benzenesulfonamide?
4-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]benzenesulfonamide has a molecular weight of 505.93 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]benzenesulfonamide is sourced from PubChem (CID 118153350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).