5-(1-ethylpyrazol-4-yl)sulfonyl-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione

C17H21N5O4S2 — CID 175643637

IUPAC5-(1-ethylpyrazol-4-yl)sulfonyl-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
SMILESCCn1cc(S(=O)(=O)N2CCc3c(sc4c3C(=O)N(C)CC(=O)N4C)C2)cn1
InChIInChI=1S/C17H21N5O4S2/c1-4-21-8-11(7-18-21)28(25,26)22-6-5-12-13(9-22)27-17-15(12)16(24)19(2)10-14(23)20(17)3/h7-8H,4-6,9-10H2,1-3H3
InChIKeyMHKAWMBWTVZWNV-UHFFFAOYSA-N
MW423.52 g/mol
LogP0.76
Rot. Bonds3

About 5-(1-ethylpyrazol-4-yl)sulfonyl-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione

5-(1-ethylpyrazol-4-yl)sulfonyl-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione (PubChem CID 175643637) has the molecular formula C17H21N5O4S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 5-(1-ethylpyrazol-4-yl)sulfonyl-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione.

Molecular Properties

Compound Name5-(1-ethylpyrazol-4-yl)sulfonyl-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
PubChem CID175643637
Molecular FormulaC17H21N5O4S2
Molecular Weight423.52 g/mol
Exact Mass423.10
IUPAC Name5-(1-ethylpyrazol-4-yl)sulfonyl-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
SMILESCCn1cc(S(=O)(=O)N2CCc3c(sc4c3C(=O)N(C)CC(=O)N4C)C2)cn1
InChIInChI=1S/C17H21N5O4S2/c1-4-21-8-11(7-18-21)28(25,26)22-6-5-12-13(9-22)27-17-15(12)16(24)19(2)10-14(23)20(17)3/h7-8H,4-6,9-10H2,1-3H3
InChIKeyMHKAWMBWTVZWNV-UHFFFAOYSA-N
XLogP0.76
TPSA95.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(1-ethylpyrazol-4-yl)sulfonyl-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione with MolForge

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Related Compounds

10-ethyl-5-ethylsulfonyl-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176502510
5-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one
CID 110201452
5-[2-(4-chlorophenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 175640941
1-(1-ethylpyrazol-4-yl)sulfonyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperazine
CID 131907176
3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]propanoic acid
CID 106313499
3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]propan-1-amine
CID 106317226
6-(1-ethylpyrazol-4-yl)sulfonyl-N-quinolin-3-yl-7,8-dihydro-5H-2,6-naphthyridin-1-amine
CID 42643599
5-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-5-methylimidazolidine-2,4-dione
CID 56706575
5-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-ethyl-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176507103
4-(1-ethylpyrazol-4-yl)sulfonyl-2,2-dimethyl-1,4-thiazinane 1-oxide
CID 71855169
5-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-10-ethyl-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176504460
2-[(3S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-5-methyl-1-propylimidazole
CID 164637005

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethylpyrazol-4-yl)sulfonyl-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?
The IUPAC name of 5-(1-ethylpyrazol-4-yl)sulfonyl-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione (CID 175643637) is 5-(1-ethylpyrazol-4-yl)sulfonyl-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione.
What is the SMILES notation for 5-(1-ethylpyrazol-4-yl)sulfonyl-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?
The canonical SMILES for 5-(1-ethylpyrazol-4-yl)sulfonyl-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione is CCn1cc(S(=O)(=O)N2CCc3c(sc4c3C(=O)N(C)CC(=O)N4C)C2)cn1.
What is the InChIKey of 5-(1-ethylpyrazol-4-yl)sulfonyl-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?
The InChIKey is MHKAWMBWTVZWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S2/c1-4-21-8-11(7-18-21)28(25,26)22-6-5-12-13(9-22)27-17-15(12)16(24)19(2)10-14(23)20(17)3/h7-8H,4-6,9-10H2,1-3H3.
What are the key properties of 5-(1-ethylpyrazol-4-yl)sulfonyl-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?
5-(1-ethylpyrazol-4-yl)sulfonyl-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione has a molecular weight of 423.52 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylpyrazol-4-yl)sulfonyl-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione is sourced from PubChem (CID 175643637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).