2-[7-(benzenesulfonyl)-3-(1-propylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetonitrile

C24H26N6O4S2 — CID 67347852

IUPAC2-[7-(benzenesulfonyl)-3-(1-propylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetonitrile
SMILESCCCS(=O)(=O)N1CCC(n2c(CC#N)nc3c(S(=O)(=O)c4ccccc4)nc4[nH]ccc4c32)CC1
InChIInChI=1S/C24H26N6O4S2/c1-2-16-35(31,32)29-14-10-17(11-15-29)30-20(8-12-25)27-21-22(30)19-9-13-26-23(19)28-24(21)36(33,34)18-6-4-3-5-7-18/h3-7,9,13,17H,2,8,10-11,14-16H2,1H3,(H,26,28)
InChIKeyHUXLLNZMHHNFAF-UHFFFAOYSA-N
MW526.64 g/mol
LogP3.19
Rot. Bonds7

About 2-[7-(benzenesulfonyl)-3-(1-propylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetonitrile

2-[7-(benzenesulfonyl)-3-(1-propylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetonitrile (PubChem CID 67347852) has the molecular formula C24H26N6O4S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is 2-[7-(benzenesulfonyl)-3-(1-propylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-(benzenesulfonyl)-3-(1-propylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetonitrile
PubChem CID67347852
Molecular FormulaC24H26N6O4S2
Molecular Weight526.64 g/mol
Exact Mass526.15
IUPAC Name2-[7-(benzenesulfonyl)-3-(1-propylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetonitrile
SMILESCCCS(=O)(=O)N1CCC(n2c(CC#N)nc3c(S(=O)(=O)c4ccccc4)nc4[nH]ccc4c32)CC1
InChIInChI=1S/C24H26N6O4S2/c1-2-16-35(31,32)29-14-10-17(11-15-29)30-20(8-12-25)27-21-22(30)19-9-13-26-23(19)28-24(21)36(33,34)18-6-4-3-5-7-18/h3-7,9,13,17H,2,8,10-11,14-16H2,1H3,(H,26,28)
InChIKeyHUXLLNZMHHNFAF-UHFFFAOYSA-N
XLogP3.19
TPSA141.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[7-(benzenesulfonyl)-3-(1-propylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(benzenesulfonyl)-3-(1-propylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetonitrile?
The IUPAC name of 2-[7-(benzenesulfonyl)-3-(1-propylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetonitrile (CID 67347852) is 2-[7-(benzenesulfonyl)-3-(1-propylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetonitrile.
What is the SMILES notation for 2-[7-(benzenesulfonyl)-3-(1-propylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetonitrile?
The canonical SMILES for 2-[7-(benzenesulfonyl)-3-(1-propylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetonitrile is CCCS(=O)(=O)N1CCC(n2c(CC#N)nc3c(S(=O)(=O)c4ccccc4)nc4[nH]ccc4c32)CC1.
What is the InChIKey of 2-[7-(benzenesulfonyl)-3-(1-propylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetonitrile?
The InChIKey is HUXLLNZMHHNFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4S2/c1-2-16-35(31,32)29-14-10-17(11-15-29)30-20(8-12-25)27-21-22(30)19-9-13-26-23(19)28-24(21)36(33,34)18-6-4-3-5-7-18/h3-7,9,13,17H,2,8,10-11,14-16H2,1H3,(H,26,28).
What are the key properties of 2-[7-(benzenesulfonyl)-3-(1-propylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetonitrile?
2-[7-(benzenesulfonyl)-3-(1-propylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetonitrile has a molecular weight of 526.64 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(benzenesulfonyl)-3-(1-propylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetonitrile is sourced from PubChem (CID 67347852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).