1-cyano-N-[6-methyl-1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-yl]methanesulfonamide

C17H19N7O2S — CID 137076863

IUPAC1-cyano-N-[6-methyl-1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-yl]methanesulfonamide
SMILESCC1CCC(NS(=O)(=O)CC#N)CN1c1cn[nH]c2cnc3nccc3c12
InChIInChI=1S/C17H19N7O2S/c1-11-2-3-12(23-27(25,26)7-5-18)10-24(11)15-9-21-22-14-8-20-17-13(16(14)15)4-6-19-17/h4,6,8-9,11-12,22-23H,2-3,7,10H2,1H3
InChIKeyXJRPWAJNHXDWNY-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.31
Rot. Bonds4

About 1-cyano-N-[6-methyl-1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-yl]methanesulfonamide

1-cyano-N-[6-methyl-1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-yl]methanesulfonamide (PubChem CID 137076863) has the molecular formula C17H19N7O2S and a molecular weight of 385.45 g/mol. Its IUPAC name is 1-cyano-N-[6-methyl-1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name1-cyano-N-[6-methyl-1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-yl]methanesulfonamide
PubChem CID137076863
Molecular FormulaC17H19N7O2S
Molecular Weight385.45 g/mol
Exact Mass385.13
IUPAC Name1-cyano-N-[6-methyl-1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-yl]methanesulfonamide
SMILESCC1CCC(NS(=O)(=O)CC#N)CN1c1cn[nH]c2cnc3nccc3c12
InChIInChI=1S/C17H19N7O2S/c1-11-2-3-12(23-27(25,26)7-5-18)10-24(11)15-9-21-22-14-8-20-17-13(16(14)15)4-6-19-17/h4,6,8-9,11-12,22-23H,2-3,7,10H2,1H3
InChIKeyXJRPWAJNHXDWNY-UHFFFAOYSA-N
XLogP1.31
TPSA127.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-cyano-N-[6-methyl-1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-yl]methanesulfonamide with MolForge

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Related Compounds

1-cyano-N-[1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-yl]methanesulfonamide
CID 137124785
1-cyano-N-[1-(5,7,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)pyrrolidin-3-yl]methanesulfonamide
CID 137024719
6-methyl-1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 137158623
1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 137153844
N-[1-[2-[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperazin-1-yl]acetyl]piperidin-3-yl]methanesulfonamide
CID 137210975
2-[3-[4-methyl-3-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]prop-2-enylsulfonyl]acetonitrile
CID 174702390
1-cyano-N-(1-methyl-6-oxopiperidin-3-yl)methanesulfonamide
CID 64670233
N-[1-[2-[1-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-4-yl]acetyl]piperidin-3-yl]methanesulfonamide
CID 137211045
2,2,2-trifluoro-N-[1-(5,7,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]ethanesulfonamide
CID 140686243
[3-(5,7,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl] N-ethylcarbamate
CID 137210999
[1-(5,7,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl] N-propan-2-ylcarbamate
CID 137211001
1-cyano-N-(5-methylthiolan-3-yl)methanesulfonamide
CID 131014899

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[6-methyl-1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-yl]methanesulfonamide?
The IUPAC name of 1-cyano-N-[6-methyl-1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-yl]methanesulfonamide (CID 137076863) is 1-cyano-N-[6-methyl-1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for 1-cyano-N-[6-methyl-1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-yl]methanesulfonamide?
The canonical SMILES for 1-cyano-N-[6-methyl-1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-yl]methanesulfonamide is CC1CCC(NS(=O)(=O)CC#N)CN1c1cn[nH]c2cnc3nccc3c12.
What is the InChIKey of 1-cyano-N-[6-methyl-1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-yl]methanesulfonamide?
The InChIKey is XJRPWAJNHXDWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O2S/c1-11-2-3-12(23-27(25,26)7-5-18)10-24(11)15-9-21-22-14-8-20-17-13(16(14)15)4-6-19-17/h4,6,8-9,11-12,22-23H,2-3,7,10H2,1H3.
What are the key properties of 1-cyano-N-[6-methyl-1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-yl]methanesulfonamide?
1-cyano-N-[6-methyl-1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-yl]methanesulfonamide has a molecular weight of 385.45 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[6-methyl-1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137076863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).