N-[[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]-(4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl)methyl]methanesulfonamide

C19H29FN6O2S — CID 67352109

IUPACN-[[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]-(4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl)methyl]methanesulfonamide
SMILESCC(C)(CF)N1CCC(C(NS(C)(=O)=O)N2Cc3c(cnc4[nH]ccc34)N2)CC1
InChIInChI=1S/C19H29FN6O2S/c1-19(2,12-20)25-8-5-13(6-9-25)18(24-29(3,27)28)26-11-15-14-4-7-21-17(14)22-10-16(15)23-26/h4,7,10,13,18,23-24H,5-6,8-9,11-12H2,1-3H3,(H,21,22)
InChIKeyGNZLLVWUTSAKQV-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.04
Rot. Bonds6

About N-[[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]-(4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl)methyl]methanesulfonamide

N-[[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]-(4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl)methyl]methanesulfonamide (PubChem CID 67352109) has the molecular formula C19H29FN6O2S and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]-(4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]-(4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl)methyl]methanesulfonamide
PubChem CID67352109
Molecular FormulaC19H29FN6O2S
Molecular Weight424.55 g/mol
Exact Mass424.21
IUPAC NameN-[[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]-(4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl)methyl]methanesulfonamide
SMILESCC(C)(CF)N1CCC(C(NS(C)(=O)=O)N2Cc3c(cnc4[nH]ccc34)N2)CC1
InChIInChI=1S/C19H29FN6O2S/c1-19(2,12-20)25-8-5-13(6-9-25)18(24-29(3,27)28)26-11-15-14-4-7-21-17(14)22-10-16(15)23-26/h4,7,10,13,18,23-24H,5-6,8-9,11-12H2,1-3H3,(H,21,22)
InChIKeyGNZLLVWUTSAKQV-UHFFFAOYSA-N
XLogP2.04
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]-(4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl)methyl]methanesulfonamide?
The IUPAC name of N-[[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]-(4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl)methyl]methanesulfonamide (CID 67352109) is N-[[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]-(4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl)methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]-(4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl)methyl]methanesulfonamide?
The canonical SMILES for N-[[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]-(4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl)methyl]methanesulfonamide is CC(C)(CF)N1CCC(C(NS(C)(=O)=O)N2Cc3c(cnc4[nH]ccc34)N2)CC1.
What is the InChIKey of N-[[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]-(4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl)methyl]methanesulfonamide?
The InChIKey is GNZLLVWUTSAKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN6O2S/c1-19(2,12-20)25-8-5-13(6-9-25)18(24-29(3,27)28)26-11-15-14-4-7-21-17(14)22-10-16(15)23-26/h4,7,10,13,18,23-24H,5-6,8-9,11-12H2,1-3H3,(H,21,22).
What are the key properties of N-[[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]-(4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl)methyl]methanesulfonamide?
N-[[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]-(4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl)methyl]methanesulfonamide has a molecular weight of 424.55 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]-(4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl)methyl]methanesulfonamide is sourced from PubChem (CID 67352109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).