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

C25H27N3O6S — CID 67085522

IUPACtert-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
SMILESCn1c2c(c3c(C(=O)OC(C)(C)C)c(S(=O)(=O)c4cccc([N+](=O)[O-])c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C25H27N3O6S/c1-25(2,3)34-24(29)23-20(35(32,33)16-7-5-6-15(13-16)28(30)31)11-10-18-22(23)21-17-9-8-14(26-17)12-19(21)27(18)4/h5-7,10-11,13-14,17,26H,8-9,12H2,1-4H3
InChIKeyKBENAPRKAKDTKS-UHFFFAOYSA-N
MW497.57 g/mol
LogP4.22
Rot. Bonds4

About 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

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 (PubChem CID 67085522) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID67085522
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Nametert-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
SMILESCn1c2c(c3c(C(=O)OC(C)(C)C)c(S(=O)(=O)c4cccc([N+](=O)[O-])c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C25H27N3O6S/c1-25(2,3)34-24(29)23-20(35(32,33)16-7-5-6-15(13-16)28(30)31)11-10-18-22(23)21-17-9-8-14(26-17)12-19(21)27(18)4/h5-7,10-11,13-14,17,26H,8-9,12H2,1-4H3
InChIKeyKBENAPRKAKDTKS-UHFFFAOYSA-N
XLogP4.22
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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 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
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-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
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-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
N-cyclopentyl-3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]aniline;hydrochloride
CID 67085076
5-(benzenesulfonyl)-9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene;hydrochloride
CID 67173175
5-(benzenesulfonyl)-9-methyl-7-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
CID 72837020
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
2-methyl-2-(3-nitrophenyl)sulfonylpropanamide
CID 118665788
3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 63874619

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c2c(c3c(C(=O)OC(C)(C)C)c(S(=O)(=O)c4cccc([N+](=O)[O-])c4)ccc31)C1CCC(C2)N1.
What is the InChIKey of 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?
The InChIKey is KBENAPRKAKDTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-25(2,3)34-24(29)23-20(35(32,33)16-7-5-6-15(13-16)28(30)31)11-10-18-22(23)21-17-9-8-14(26-17)12-19(21)27(18)4/h5-7,10-11,13-14,17,26H,8-9,12H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 497.57 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67085522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).