[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanol;cyclopentane;propanenitrile

C23H27N5O3S — CID 144507282

IUPAC[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanol;cyclopentane;propanenitrile
SMILESC1CCCC1.CCC#N.O=S(=O)(c1ccccc1)n1ccc2c3nc(CO)[nH]c3cnc21
InChIInChI=1S/C15H12N4O3S.C5H10.C3H5N/c20-9-13-17-12-8-16-15-11(14(12)18-13)6-7-19(15)23(21,22)10-4-2-1-3-5-10;1-2-4-5-3-1;1-2-3-4/h1-8,20H,9H2,(H,17,18);1-5H2;2H2,1H3
InChIKeyIEKNDMSSSUUKNV-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.51
Rot. Bonds3

About [10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanol;cyclopentane;propanenitrile

[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanol;cyclopentane;propanenitrile (PubChem CID 144507282) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is [10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanol;cyclopentane;propanenitrile.

Molecular Properties

Compound Name[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanol;cyclopentane;propanenitrile
PubChem CID144507282
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanol;cyclopentane;propanenitrile
SMILESC1CCCC1.CCC#N.O=S(=O)(c1ccccc1)n1ccc2c3nc(CO)[nH]c3cnc21
InChIInChI=1S/C15H12N4O3S.C5H10.C3H5N/c20-9-13-17-12-8-16-15-11(14(12)18-13)6-7-19(15)23(21,22)10-4-2-1-3-5-10;1-2-4-5-3-1;1-2-3-4/h1-8,20H,9H2,(H,17,18);1-5H2;2H2,1H3
InChIKeyIEKNDMSSSUUKNV-UHFFFAOYSA-N
XLogP4.51
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxylate
CID 175730155
[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl] methanesulfonate
CID 87364630
[3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]oxy-tert-butyl-dimethylsilane
CID 163363016
1-(benzenesulfonyl)-4-N-methylpyrrolo[2,3-b]pyridine-4,5-diamine
CID 177039469
1-[10-(benzenesulfonyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-1-ol
CID 71682330
1-(benzenesulfonyl)-4-chloro-5-phenylpyrrolo[2,3-b]pyridine
CID 68762479
10-(benzenesulfonyl)-4-(chloromethyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67342363
ethyl 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)-1-bicyclo[2.2.2]octanyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate
CID 135126514
1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]propan-1-one
CID 162426690
N-[1-(benzenesulfonyl)-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-5-yl]-N-oxidohydroxylamine
CID 170206885
[4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methanol
CID 68791607
4-[[(3aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-methylamino]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 155123146

Frequently Asked Questions

What is the IUPAC name of [10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanol;cyclopentane;propanenitrile?
The IUPAC name of [10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanol;cyclopentane;propanenitrile (CID 144507282) is [10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanol;cyclopentane;propanenitrile.
What is the SMILES notation for [10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanol;cyclopentane;propanenitrile?
The canonical SMILES for [10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanol;cyclopentane;propanenitrile is C1CCCC1.CCC#N.O=S(=O)(c1ccccc1)n1ccc2c3nc(CO)[nH]c3cnc21.
What is the InChIKey of [10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanol;cyclopentane;propanenitrile?
The InChIKey is IEKNDMSSSUUKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S.C5H10.C3H5N/c20-9-13-17-12-8-16-15-11(14(12)18-13)6-7-19(15)23(21,22)10-4-2-1-3-5-10;1-2-4-5-3-1;1-2-3-4/h1-8,20H,9H2,(H,17,18);1-5H2;2H2,1H3.
What are the key properties of [10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanol;cyclopentane;propanenitrile?
[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanol;cyclopentane;propanenitrile has a molecular weight of 453.57 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanol;cyclopentane;propanenitrile is sourced from PubChem (CID 144507282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).