6-[(2S)-3-amino-2-hydroxypropyl]sulfonyl-3-[3-(2-amino-1H-imidazol-5-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

C19H21N9O5S2 — CID 135150135

About 6-[(2S)-3-amino-2-hydroxypropyl]sulfonyl-3-[3-(2-amino-1H-imidazol-5-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

6-[(2S)-3-amino-2-hydroxypropyl]sulfonyl-3-[3-(2-amino-1H-imidazol-5-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135150135) has the molecular formula C19H21N9O5S2 and a molecular weight of 519.57 g/mol. Its IUPAC name is 6-[(2S)-3-amino-2-hydroxypropyl]sulfonyl-3-[3-(2-amino-1H-imidazol-5-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 6-[(2S)-3-amino-2-hydroxypropyl]sulfonyl-3-[3-(2-amino-1H-imidazol-5-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
• PubChem CID: 135150135
• Molecular Formula: C19H21N9O5S2
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.11
• IUPAC Name: 6-[(2S)-3-amino-2-hydroxypropyl]sulfonyl-3-[3-(2-amino-1H-imidazol-5-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
• SMILES: NC[C@H](O)CS(=O)(=O)c1ccc(-c2cccc(-c3cnc(N)[nH]3)c2)c(-c2nn[nH]n2)c1S(N)(=O)=O
• InChI: InChI=1S/C19H21N9O5S2/c20-7-12(29)9-34(30,31)15-5-4-13(16(17(15)35(22,32)33)18-25-27-28-26-18)10-2-1-3-11(6-10)14-8-23-19(21)24-14/h1-6,8,12,29H,7,9,20H2,(H3,21,23,24)(H2,22,32,33)(H,25,26,27,28)/t12-/m0/s1
• InChIKey: HQWVFKGHUUEIMI-LBPRGKRZSA-N
• XLogP: -0.75
• TPSA: 249.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-3-amino-2-hydroxypropyl]sulfonyl-3-[3-(2-amino-1H-imidazol-5-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?

The IUPAC name of 6-[(2S)-3-amino-2-hydroxypropyl]sulfonyl-3-[3-(2-amino-1H-imidazol-5-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135150135) is 6-[(2S)-3-amino-2-hydroxypropyl]sulfonyl-3-[3-(2-amino-1H-imidazol-5-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

What is the SMILES notation for 6-[(2S)-3-amino-2-hydroxypropyl]sulfonyl-3-[3-(2-amino-1H-imidazol-5-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?

The canonical SMILES for 6-[(2S)-3-amino-2-hydroxypropyl]sulfonyl-3-[3-(2-amino-1H-imidazol-5-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is NC[C@H](O)CS(=O)(=O)c1ccc(-c2cccc(-c3cnc(N)[nH]3)c2)c(-c2nn[nH]n2)c1S(N)(=O)=O.

What is the InChIKey of 6-[(2S)-3-amino-2-hydroxypropyl]sulfonyl-3-[3-(2-amino-1H-imidazol-5-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?

The InChIKey is HQWVFKGHUUEIMI-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21N9O5S2/c20-7-12(29)9-34(30,31)15-5-4-13(16(17(15)35(22,32)33)18-25-27-28-26-18)10-2-1-3-11(6-10)14-8-23-19(21)24-14/h1-6,8,12,29H,7,9,20H2,(H3,21,23,24)(H2,22,32,33)(H,25,26,27,28)/t12-/m0/s1.

What are the key properties of 6-[(2S)-3-amino-2-hydroxypropyl]sulfonyl-3-[3-(2-amino-1H-imidazol-5-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?

6-[(2S)-3-amino-2-hydroxypropyl]sulfonyl-3-[3-(2-amino-1H-imidazol-5-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 519.57 g/mol, XLogP of -0.75, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-3-amino-2-hydroxypropyl]sulfonyl-3-[3-(2-amino-1H-imidazol-5-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135150135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).