tert-butyl 5-(3,5-difluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate

C25H26F2N2O4S — CID 67173587

IUPACtert-butyl 5-(3,5-difluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
SMILESCn1c2c(c3c(C(=O)OC(C)(C)C)c(S(=O)(=O)c4cc(F)cc(F)c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C25H26F2N2O4S/c1-25(2,3)33-24(30)23-20(34(31,32)16-10-13(26)9-14(27)11-16)8-7-18-22(23)21-17-6-5-15(28-17)12-19(21)29(18)4/h7-11,15,17,28H,5-6,12H2,1-4H3
InChIKeyKCTSBZKORAMIST-UHFFFAOYSA-N
MW488.56 g/mol
LogP4.59
Rot. Bonds3

About tert-butyl 5-(3,5-difluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate

tert-butyl 5-(3,5-difluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate (PubChem CID 67173587) has the molecular formula C25H26F2N2O4S and a molecular weight of 488.56 g/mol. Its IUPAC name is tert-butyl 5-(3,5-difluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3,5-difluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
PubChem CID67173587
Molecular FormulaC25H26F2N2O4S
Molecular Weight488.56 g/mol
Exact Mass488.16
IUPAC Nametert-butyl 5-(3,5-difluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
SMILESCn1c2c(c3c(C(=O)OC(C)(C)C)c(S(=O)(=O)c4cc(F)cc(F)c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C25H26F2N2O4S/c1-25(2,3)33-24(30)23-20(34(31,32)16-10-13(26)9-14(27)11-16)8-7-18-22(23)21-17-6-5-15(28-17)12-19(21)29(18)4/h7-11,15,17,28H,5-6,12H2,1-4H3
InChIKeyKCTSBZKORAMIST-UHFFFAOYSA-N
XLogP4.59
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-(3,5-difluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-(4-methoxyphenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
CID 67085572
tert-butyl 9-methyl-5-(3-nitrophenyl)sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
CID 67085522
tert-butyl 5-(benzenesulfonyl)-9-phenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
CID 67173431
tert-butyl 5-bromo-7-fluoro-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
CID 67085400
9-methyl-5-[(2-methylpropan-2-yl)oxysulfinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylic acid
CID 67173864
tert-butyl 5-indol-1-ylsulfonyl-7,9-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
CID 67173590
tert-butyl 5-bromo-9-methyl-7-phenylmethoxy-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
CID 67085886
5-[3-(difluoromethoxy)phenyl]sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
CID 52913219
5-(1H-indol-7-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258862
9-methyl-5-[[7-(trifluoromethyl)-1H-indol-5-yl]sulfonyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
CID 72836993
5-[(5-chloro-3-pyridinyl)sulfonyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258823
5-(1-ethylindol-5-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258833

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3,5-difluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate?
The IUPAC name of tert-butyl 5-(3,5-difluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate (CID 67173587) is tert-butyl 5-(3,5-difluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate.
What is the SMILES notation for tert-butyl 5-(3,5-difluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate?
The canonical SMILES for tert-butyl 5-(3,5-difluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate is Cn1c2c(c3c(C(=O)OC(C)(C)C)c(S(=O)(=O)c4cc(F)cc(F)c4)ccc31)C1CCC(C2)N1.
What is the InChIKey of tert-butyl 5-(3,5-difluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate?
The InChIKey is KCTSBZKORAMIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O4S/c1-25(2,3)33-24(30)23-20(34(31,32)16-10-13(26)9-14(27)11-16)8-7-18-22(23)21-17-6-5-15(28-17)12-19(21)29(18)4/h7-11,15,17,28H,5-6,12H2,1-4H3.
What are the key properties of tert-butyl 5-(3,5-difluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate?
tert-butyl 5-(3,5-difluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate has a molecular weight of 488.56 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3,5-difluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate is sourced from PubChem (CID 67173587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).