5-ethylsulfonyl-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide

C17H21N5O3S — CID 131670434

IUPAC5-ethylsulfonyl-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
SMILESCCS(=O)(=O)N1CC2Cc3nnc(C(=O)Nc4ccccc4)n3CC2C1
InChIInChI=1S/C17H21N5O3S/c1-2-26(24,25)21-9-12-8-15-19-20-16(22(15)11-13(12)10-21)17(23)18-14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3,(H,18,23)
InChIKeyTYTBXXCZIJLSJD-UHFFFAOYSA-N
MW375.45 g/mol
LogP0.98
Rot. Bonds4

About 5-ethylsulfonyl-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide

5-ethylsulfonyl-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide (PubChem CID 131670434) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-ethylsulfonyl-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide.

Molecular Properties

Compound Name5-ethylsulfonyl-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
PubChem CID131670434
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name5-ethylsulfonyl-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
SMILESCCS(=O)(=O)N1CC2Cc3nnc(C(=O)Nc4ccccc4)n3CC2C1
InChIInChI=1S/C17H21N5O3S/c1-2-26(24,25)21-9-12-8-15-19-20-16(22(15)11-13(12)10-21)17(23)18-14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3,(H,18,23)
InChIKeyTYTBXXCZIJLSJD-UHFFFAOYSA-N
XLogP0.98
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(cyclopropanecarbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670433
5-[(4-chlorophenyl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131673038
5-[(3-methylthiophen-2-yl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670429
5-(1-methylpyrrole-2-carbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131673029
N-phenyl-5-(thiophene-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670421
5-[(3-chlorophenyl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 155834530
12-N-(3-fluorophenyl)-5-N,5-N-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-5,12-dicarboxamide
CID 131673069
5-[(1-ethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131673091
N-(3-fluorophenyl)-5-(3-methylbenzoyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131673060
5-[(3-methylthiophen-2-yl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131672989
5-(1-ethylsulfonylpiperidin-3-yl)-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 50816671
N-benzyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 171695021

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The IUPAC name of 5-ethylsulfonyl-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide (CID 131670434) is 5-ethylsulfonyl-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide.
What is the SMILES notation for 5-ethylsulfonyl-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The canonical SMILES for 5-ethylsulfonyl-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide is CCS(=O)(=O)N1CC2Cc3nnc(C(=O)Nc4ccccc4)n3CC2C1.
What is the InChIKey of 5-ethylsulfonyl-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The InChIKey is TYTBXXCZIJLSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-2-26(24,25)21-9-12-8-15-19-20-16(22(15)11-13(12)10-21)17(23)18-14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3,(H,18,23).
What are the key properties of 5-ethylsulfonyl-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
5-ethylsulfonyl-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide is sourced from PubChem (CID 131670434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).