6-[2-[4-(aminomethyl)cyclohexyl]ethyl]-3-[4-(azetidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

C25H33N7O2S — CID 130236069

About 6-[2-[4-(aminomethyl)cyclohexyl]ethyl]-3-[4-(azetidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

6-[2-[4-(aminomethyl)cyclohexyl]ethyl]-3-[4-(azetidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 130236069) has the molecular formula C25H33N7O2S and a molecular weight of 495.65 g/mol. Its IUPAC name is 6-[2-[4-(aminomethyl)cyclohexyl]ethyl]-3-[4-(azetidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 6-[2-[4-(aminomethyl)cyclohexyl]ethyl]-3-[4-(azetidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
• PubChem CID: 130236069
• Molecular Formula: C25H33N7O2S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.24
• IUPAC Name: 6-[2-[4-(aminomethyl)cyclohexyl]ethyl]-3-[4-(azetidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
• SMILES: NCC1CCC(CCc2ccc(-c3ccc(C4CNC4)cc3)c(-c3nn[nH]n3)c2S(N)(=O)=O)CC1
• InChI: InChI=1S/C25H33N7O2S/c26-13-17-3-1-16(2-4-17)5-6-20-11-12-22(19-9-7-18(8-10-19)21-14-28-15-21)23(24(20)35(27,33)34)25-29-31-32-30-25/h7-12,16-17,21,28H,1-6,13-15,26H2,(H2,27,33,34)(H,29,30,31,32)
• InChIKey: RNNUFCXRRDSPDZ-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 152.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(aminomethyl)cyclohexyl]ethyl]-3-[4-(azetidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?

The IUPAC name of 6-[2-[4-(aminomethyl)cyclohexyl]ethyl]-3-[4-(azetidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 130236069) is 6-[2-[4-(aminomethyl)cyclohexyl]ethyl]-3-[4-(azetidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

What is the SMILES notation for 6-[2-[4-(aminomethyl)cyclohexyl]ethyl]-3-[4-(azetidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?

The canonical SMILES for 6-[2-[4-(aminomethyl)cyclohexyl]ethyl]-3-[4-(azetidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is NCC1CCC(CCc2ccc(-c3ccc(C4CNC4)cc3)c(-c3nn[nH]n3)c2S(N)(=O)=O)CC1.

What is the InChIKey of 6-[2-[4-(aminomethyl)cyclohexyl]ethyl]-3-[4-(azetidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?

The InChIKey is RNNUFCXRRDSPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O2S/c26-13-17-3-1-16(2-4-17)5-6-20-11-12-22(19-9-7-18(8-10-19)21-14-28-15-21)23(24(20)35(27,33)34)25-29-31-32-30-25/h7-12,16-17,21,28H,1-6,13-15,26H2,(H2,27,33,34)(H,29,30,31,32).

What are the key properties of 6-[2-[4-(aminomethyl)cyclohexyl]ethyl]-3-[4-(azetidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?

6-[2-[4-(aminomethyl)cyclohexyl]ethyl]-3-[4-(azetidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 495.65 g/mol, XLogP of 2.57, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-(aminomethyl)cyclohexyl]ethyl]-3-[4-(azetidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 130236069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).