1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C17H29N9O5S2 — CID 137437578

About 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 137437578) has the molecular formula C17H29N9O5S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 137437578
• Molecular Formula: C17H29N9O5S2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.17
• IUPAC Name: 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: CC1(CN)CCN(c2ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
• InChI: InChI=1S/C17H29N9O5S2/c1-17(10-19)4-6-26(7-5-17)12-2-3-13(33(30,31)21-9-11(27)8-18)15(32(20,28)29)14(12)16-22-24-25-23-16/h2-3,11,21,27H,4-10,18-19H2,1H3,(H2,20,28,29)(H,22,23,24,25)/t11-/m1/s1
• InChIKey: WKFOCQXRLDFMLD-LLVKDONJSA-N
• XLogP: -2.32
• TPSA: 236.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	-2.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The IUPAC name of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 137437578) is 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

What is the SMILES notation for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The canonical SMILES for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is CC1(CN)CCN(c2ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1.

What is the InChIKey of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The InChIKey is WKFOCQXRLDFMLD-LLVKDONJSA-N. The full InChI is InChI=1S/C17H29N9O5S2/c1-17(10-19)4-6-26(7-5-17)12-2-3-13(33(30,31)21-9-11(27)8-18)15(32(20,28)29)14(12)16-22-24-25-23-16/h2-3,11,21,27H,4-10,18-19H2,1H3,(H2,20,28,29)(H,22,23,24,25)/t11-/m1/s1.

What are the key properties of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 503.61 g/mol, XLogP of -2.32, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 137437578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).