[5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]-(1-methylpyrazol-4-yl)methanol

C29H28F2N6O5S — CID 172828766

IUPAC[5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]-(1-methylpyrazol-4-yl)methanol
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4c(cc(C(O)c5cnn(C)c5)n4S(=O)(=O)c4ccccc4)c3N(C)C2)c1F
InChIInChI=1S/C29H28F2N6O5S/c1-34-16-36(27-24(30)22(41-3)11-23(42-4)25(27)31)15-17-12-32-29-20(26(17)34)10-21(28(38)18-13-33-35(2)14-18)37(29)43(39,40)19-8-6-5-7-9-19/h5-14,28,38H,15-16H2,1-4H3
InChIKeyVFSGSXBIQJAIRE-UHFFFAOYSA-N
MW610.64 g/mol
LogP3.80
Rot. Bonds7

About [5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]-(1-methylpyrazol-4-yl)methanol

[5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]-(1-methylpyrazol-4-yl)methanol (PubChem CID 172828766) has the molecular formula C29H28F2N6O5S and a molecular weight of 610.64 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]-(1-methylpyrazol-4-yl)methanol.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]-(1-methylpyrazol-4-yl)methanol
PubChem CID172828766
Molecular FormulaC29H28F2N6O5S
Molecular Weight610.64 g/mol
Exact Mass610.18
IUPAC Name[5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]-(1-methylpyrazol-4-yl)methanol
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4c(cc(C(O)c5cnn(C)c5)n4S(=O)(=O)c4ccccc4)c3N(C)C2)c1F
InChIInChI=1S/C29H28F2N6O5S/c1-34-16-36(27-24(30)22(41-3)11-23(42-4)25(27)31)15-17-12-32-29-20(26(17)34)10-21(28(38)18-13-33-35(2)14-18)37(29)43(39,40)19-8-6-5-7-9-19/h5-14,28,38H,15-16H2,1-4H3
InChIKeyVFSGSXBIQJAIRE-UHFFFAOYSA-N
XLogP3.80
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.64
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]-(1-methylpyrazol-4-yl)methanol?
The IUPAC name of [5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]-(1-methylpyrazol-4-yl)methanol (CID 172828766) is [5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]-(1-methylpyrazol-4-yl)methanol.
What is the SMILES notation for [5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]-(1-methylpyrazol-4-yl)methanol?
The canonical SMILES for [5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]-(1-methylpyrazol-4-yl)methanol is COc1cc(OC)c(F)c(N2Cc3cnc4c(cc(C(O)c5cnn(C)c5)n4S(=O)(=O)c4ccccc4)c3N(C)C2)c1F.
What is the InChIKey of [5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]-(1-methylpyrazol-4-yl)methanol?
The InChIKey is VFSGSXBIQJAIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O5S/c1-34-16-36(27-24(30)22(41-3)11-23(42-4)25(27)31)15-17-12-32-29-20(26(17)34)10-21(28(38)18-13-33-35(2)14-18)37(29)43(39,40)19-8-6-5-7-9-19/h5-14,28,38H,15-16H2,1-4H3.
What are the key properties of [5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]-(1-methylpyrazol-4-yl)methanol?
[5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]-(1-methylpyrazol-4-yl)methanol has a molecular weight of 610.64 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]-(1-methylpyrazol-4-yl)methanol is sourced from PubChem (CID 172828766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).