3-(aminosulfonimidoyl)-N-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]pyrazole-1-carboxamide

C16H20N6O2S — CID 167336982

IUPAC3-(aminosulfonimidoyl)-N-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]pyrazole-1-carboxamide
SMILES[H]N=S(N)(=O)c1ccn(C(=O)Nc2c3c(nc4c2CC[C@H]4C)CCC3)n1
InChIInChI=1S/C16H20N6O2S/c1-9-5-6-11-14(9)19-12-4-2-3-10(12)15(11)20-16(23)22-8-7-13(21-22)25(17,18)24/h7-9H,2-6H2,1H3,(H3,17,18,24)(H,19,20,23)/t9-/m1/s1
InChIKeyRIQQNMCCHWXOIU-SECBINFHSA-N
MW360.44 g/mol
LogP2.18
Rot. Bonds2

About 3-(aminosulfonimidoyl)-N-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]pyrazole-1-carboxamide

3-(aminosulfonimidoyl)-N-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]pyrazole-1-carboxamide (PubChem CID 167336982) has the molecular formula C16H20N6O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is 3-(aminosulfonimidoyl)-N-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]pyrazole-1-carboxamide.

Molecular Properties

Compound Name3-(aminosulfonimidoyl)-N-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]pyrazole-1-carboxamide
PubChem CID167336982
Molecular FormulaC16H20N6O2S
Molecular Weight360.44 g/mol
Exact Mass360.14
IUPAC Name3-(aminosulfonimidoyl)-N-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]pyrazole-1-carboxamide
SMILES[H]N=S(N)(=O)c1ccn(C(=O)Nc2c3c(nc4c2CC[C@H]4C)CCC3)n1
InChIInChI=1S/C16H20N6O2S/c1-9-5-6-11-14(9)19-12-4-2-3-10(12)15(11)20-16(23)22-8-7-13(21-22)25(17,18)24/h7-9H,2-6H2,1H3,(H3,17,18,24)(H,19,20,23)/t9-/m1/s1
InChIKeyRIQQNMCCHWXOIU-SECBINFHSA-N
XLogP2.18
TPSA126.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(aminosulfonimidoyl)-N-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)pyrazole-1-carboxamide
CID 167337057
trichloromethyl N-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate
CID 146617897
1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-[(4S)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea
CID 175839069
1-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)-3-[(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)sulfonyl]urea
CID 167303952
1-[amino-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
CID 146618510
1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea
CID 155023441
1-[amino-[6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
CID 146618515
1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
CID 146618545
1-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)-3-[(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]urea
CID 166572612
1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
CID 166572700
1-[(7-hydroxy-7-methyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)sulfonyl]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
CID 166572692
1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea
CID 146618985

Frequently Asked Questions

What is the IUPAC name of 3-(aminosulfonimidoyl)-N-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]pyrazole-1-carboxamide?
The IUPAC name of 3-(aminosulfonimidoyl)-N-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]pyrazole-1-carboxamide (CID 167336982) is 3-(aminosulfonimidoyl)-N-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]pyrazole-1-carboxamide.
What is the SMILES notation for 3-(aminosulfonimidoyl)-N-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]pyrazole-1-carboxamide?
The canonical SMILES for 3-(aminosulfonimidoyl)-N-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]pyrazole-1-carboxamide is [H]N=S(N)(=O)c1ccn(C(=O)Nc2c3c(nc4c2CC[C@H]4C)CCC3)n1.
What is the InChIKey of 3-(aminosulfonimidoyl)-N-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]pyrazole-1-carboxamide?
The InChIKey is RIQQNMCCHWXOIU-SECBINFHSA-N. The full InChI is InChI=1S/C16H20N6O2S/c1-9-5-6-11-14(9)19-12-4-2-3-10(12)15(11)20-16(23)22-8-7-13(21-22)25(17,18)24/h7-9H,2-6H2,1H3,(H3,17,18,24)(H,19,20,23)/t9-/m1/s1.
What are the key properties of 3-(aminosulfonimidoyl)-N-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]pyrazole-1-carboxamide?
3-(aminosulfonimidoyl)-N-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]pyrazole-1-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 2.18, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminosulfonimidoyl)-N-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]pyrazole-1-carboxamide is sourced from PubChem (CID 167336982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).