N-(3-amino-2-hydroxypropyl)-4-[4-(aminomethyl)piperidin-1-yl]-2-sulfinamoyl-3-(2H-tetrazol-5-yl)benzenesulfonamide

C16H27N9O4S2 — CID 142520261

About N-(3-amino-2-hydroxypropyl)-4-[4-(aminomethyl)piperidin-1-yl]-2-sulfinamoyl-3-(2H-tetrazol-5-yl)benzenesulfonamide

N-(3-amino-2-hydroxypropyl)-4-[4-(aminomethyl)piperidin-1-yl]-2-sulfinamoyl-3-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 142520261) has the molecular formula C16H27N9O4S2 and a molecular weight of 473.59 g/mol. Its IUPAC name is N-(3-amino-2-hydroxypropyl)-4-[4-(aminomethyl)piperidin-1-yl]-2-sulfinamoyl-3-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-(3-amino-2-hydroxypropyl)-4-[4-(aminomethyl)piperidin-1-yl]-2-sulfinamoyl-3-(2H-tetrazol-5-yl)benzenesulfonamide
• PubChem CID: 142520261
• Molecular Formula: C16H27N9O4S2
• Molecular Weight: 473.59 g/mol
• Exact Mass: 473.16
• IUPAC Name: N-(3-amino-2-hydroxypropyl)-4-[4-(aminomethyl)piperidin-1-yl]-2-sulfinamoyl-3-(2H-tetrazol-5-yl)benzenesulfonamide
• SMILES: NCC(O)CNS(=O)(=O)c1ccc(N2CCC(CN)CC2)c(-c2nn[nH]n2)c1S(N)=O
• InChI: InChI=1S/C16H27N9O4S2/c17-7-10-3-5-25(6-4-10)12-1-2-13(31(28,29)20-9-11(26)8-18)15(30(19)27)14(12)16-21-23-24-22-16/h1-2,10-11,20,26H,3-9,17-19H2,(H,21,22,23,24)
• InChIKey: BAGVIEOSKQROJQ-UHFFFAOYSA-N
• XLogP: -2.38
• TPSA: 219.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.59
LogP ≤ 5	-2.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-hydroxypropyl)-4-[4-(aminomethyl)piperidin-1-yl]-2-sulfinamoyl-3-(2H-tetrazol-5-yl)benzenesulfonamide?

The IUPAC name of N-(3-amino-2-hydroxypropyl)-4-[4-(aminomethyl)piperidin-1-yl]-2-sulfinamoyl-3-(2H-tetrazol-5-yl)benzenesulfonamide (CID 142520261) is N-(3-amino-2-hydroxypropyl)-4-[4-(aminomethyl)piperidin-1-yl]-2-sulfinamoyl-3-(2H-tetrazol-5-yl)benzenesulfonamide.

What is the SMILES notation for N-(3-amino-2-hydroxypropyl)-4-[4-(aminomethyl)piperidin-1-yl]-2-sulfinamoyl-3-(2H-tetrazol-5-yl)benzenesulfonamide?

The canonical SMILES for N-(3-amino-2-hydroxypropyl)-4-[4-(aminomethyl)piperidin-1-yl]-2-sulfinamoyl-3-(2H-tetrazol-5-yl)benzenesulfonamide is NCC(O)CNS(=O)(=O)c1ccc(N2CCC(CN)CC2)c(-c2nn[nH]n2)c1S(N)=O.

What is the InChIKey of N-(3-amino-2-hydroxypropyl)-4-[4-(aminomethyl)piperidin-1-yl]-2-sulfinamoyl-3-(2H-tetrazol-5-yl)benzenesulfonamide?

The InChIKey is BAGVIEOSKQROJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N9O4S2/c17-7-10-3-5-25(6-4-10)12-1-2-13(31(28,29)20-9-11(26)8-18)15(30(19)27)14(12)16-21-23-24-22-16/h1-2,10-11,20,26H,3-9,17-19H2,(H,21,22,23,24).

What are the key properties of N-(3-amino-2-hydroxypropyl)-4-[4-(aminomethyl)piperidin-1-yl]-2-sulfinamoyl-3-(2H-tetrazol-5-yl)benzenesulfonamide?

N-(3-amino-2-hydroxypropyl)-4-[4-(aminomethyl)piperidin-1-yl]-2-sulfinamoyl-3-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 473.59 g/mol, XLogP of -2.38, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-2-hydroxypropyl)-4-[4-(aminomethyl)piperidin-1-yl]-2-sulfinamoyl-3-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 142520261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).