3-[4-[(6-amino-3-pyridinyl)methylamino]cyclohexyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C20H27F3N8O2S — CID 134823678

IUPAC3-[4-[(6-amino-3-pyridinyl)methylamino]cyclohexyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNc1ccc(CNC2CCC(c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)CC2)cn1
InChIInChI=1S/C20H27F3N8O2S/c21-20(22,23)15-7-6-14(17(18(15)34(25,32)33)19-28-30-31-29-19)12-2-4-13(5-3-12)26-9-11-1-8-16(24)27-10-11/h1,6-8,10,12-13,19,26,28-31H,2-5,9H2,(H2,24,27)(H2,25,32,33)
InChIKeyBCSIPCWMSOGSSR-UHFFFAOYSA-N
MW500.55 g/mol
LogP1.26
Rot. Bonds6

About 3-[4-[(6-amino-3-pyridinyl)methylamino]cyclohexyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-[4-[(6-amino-3-pyridinyl)methylamino]cyclohexyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 134823678) has the molecular formula C20H27F3N8O2S and a molecular weight of 500.55 g/mol. Its IUPAC name is 3-[4-[(6-amino-3-pyridinyl)methylamino]cyclohexyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[(6-amino-3-pyridinyl)methylamino]cyclohexyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID134823678
Molecular FormulaC20H27F3N8O2S
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Name3-[4-[(6-amino-3-pyridinyl)methylamino]cyclohexyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNc1ccc(CNC2CCC(c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)CC2)cn1
InChIInChI=1S/C20H27F3N8O2S/c21-20(22,23)15-7-6-14(17(18(15)34(25,32)33)19-28-30-31-29-19)12-2-4-13(5-3-12)26-9-11-1-8-16(24)27-10-11/h1,6-8,10,12-13,19,26,28-31H,2-5,9H2,(H2,24,27)(H2,25,32,33)
InChIKeyBCSIPCWMSOGSSR-UHFFFAOYSA-N
XLogP1.26
TPSA159.22 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 51.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-amino-3-pyridinyl)methylamino]cyclohexyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[4-[(6-amino-3-pyridinyl)methylamino]cyclohexyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 134823678) is 3-[4-[(6-amino-3-pyridinyl)methylamino]cyclohexyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-[(6-amino-3-pyridinyl)methylamino]cyclohexyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-[(6-amino-3-pyridinyl)methylamino]cyclohexyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is Nc1ccc(CNC2CCC(c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)CC2)cn1.
What is the InChIKey of 3-[4-[(6-amino-3-pyridinyl)methylamino]cyclohexyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BCSIPCWMSOGSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N8O2S/c21-20(22,23)15-7-6-14(17(18(15)34(25,32)33)19-28-30-31-29-19)12-2-4-13(5-3-12)26-9-11-1-8-16(24)27-10-11/h1,6-8,10,12-13,19,26,28-31H,2-5,9H2,(H2,24,27)(H2,25,32,33).
What are the key properties of 3-[4-[(6-amino-3-pyridinyl)methylamino]cyclohexyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[4-[(6-amino-3-pyridinyl)methylamino]cyclohexyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 500.55 g/mol, XLogP of 1.26, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-amino-3-pyridinyl)methylamino]cyclohexyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134823678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).