N-(oxolan-2-ylmethyl)-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine

C21H23N5O3S2 — CID 20901175

IUPACN-(oxolan-2-ylmethyl)-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NCC2CCCO2)c2sccc23)cc1
InChIInChI=1S/C21H23N5O3S2/c1-13(2)14-5-7-16(8-6-14)31(27,28)21-20-23-19(22-12-15-4-3-10-29-15)18-17(9-11-30-18)26(20)25-24-21/h5-9,11,13,15H,3-4,10,12H2,1-2H3,(H,22,23)
InChIKeyFSLFHAASJHWCGW-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.89
Rot. Bonds6

About N-(oxolan-2-ylmethyl)-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine

N-(oxolan-2-ylmethyl)-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (PubChem CID 20901175) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
PubChem CID20901175
Molecular FormulaC21H23N5O3S2
Molecular Weight457.58 g/mol
Exact Mass457.12
IUPAC NameN-(oxolan-2-ylmethyl)-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NCC2CCCO2)c2sccc23)cc1
InChIInChI=1S/C21H23N5O3S2/c1-13(2)14-5-7-16(8-6-14)31(27,28)21-20-23-19(22-12-15-4-3-10-29-15)18-17(9-11-30-18)26(20)25-24-21/h5-9,11,13,15H,3-4,10,12H2,1-2H3,(H,22,23)
InChIKeyFSLFHAASJHWCGW-UHFFFAOYSA-N
XLogP3.89
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(oxolan-2-ylmethyl)-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine with MolForge

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Related Compounds

N-cycloheptyl-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18559279
10-(4-ethylphenyl)sulfonyl-N-(3-methylphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18559973
4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-5-amine
CID 40870151
10-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 20901219
N-(2-ethoxyphenyl)-3-(4-propan-2-ylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 18559717
2-(benzenesulfonyl)-4-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)-1,3-thiazol-5-amine
CID 23607467
2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazol-5-amine
CID 2347862
2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-1,3-oxazol-5-amine
CID 18824850
3-(benzenesulfonyl)-N-(2-phenylpropyl)triazolo[1,5-a]quinazolin-5-amine
CID 18559153
3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazolo[1,5-a]quinazolin-5-amine
CID 2150167
3-(4-methylphenyl)sulfonyl-N-[(1S)-1-phenylethyl]triazolo[1,5-a]quinazolin-5-amine
CID 51605746
3-(benzenesulfonyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine
CID 95183236

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
The IUPAC name of N-(oxolan-2-ylmethyl)-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (CID 20901175) is N-(oxolan-2-ylmethyl)-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
The canonical SMILES for N-(oxolan-2-ylmethyl)-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine is CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NCC2CCCO2)c2sccc23)cc1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
The InChIKey is FSLFHAASJHWCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c1-13(2)14-5-7-16(8-6-14)31(27,28)21-20-23-19(22-12-15-4-3-10-29-15)18-17(9-11-30-18)26(20)25-24-21/h5-9,11,13,15H,3-4,10,12H2,1-2H3,(H,22,23).
What are the key properties of N-(oxolan-2-ylmethyl)-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
N-(oxolan-2-ylmethyl)-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine has a molecular weight of 457.58 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine is sourced from PubChem (CID 20901175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).