4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C17H29N9O5S2 — CID 155089344

About 4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 155089344) has the molecular formula C17H29N9O5S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 155089344
• Molecular Formula: C17H29N9O5S2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.17
• IUPAC Name: 4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: NCCC1CCN(c2ccc(S(=O)(=O)N[C@H](CN)CO)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
• InChI: InChI=1S/C17H29N9O5S2/c18-6-3-11-4-7-26(8-5-11)13-1-2-14(33(30,31)23-12(9-19)10-27)16(32(20,28)29)15(13)17-21-24-25-22-17/h1-2,11-12,23,27H,3-10,18-19H2,(H2,20,28,29)(H,21,22,24,25)/t12-/m1/s1
• InChIKey: FFRWLTARAWFRFC-GFCCVEGCSA-N
• XLogP: -2.32
• TPSA: 236.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• 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 4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The IUPAC name of 4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 155089344) is 4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

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

The canonical SMILES for 4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NCCC1CCN(c2ccc(S(=O)(=O)N[C@H](CN)CO)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1.

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

The InChIKey is FFRWLTARAWFRFC-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H29N9O5S2/c18-6-3-11-4-7-26(8-5-11)13-1-2-14(33(30,31)23-12(9-19)10-27)16(32(20,28)29)15(13)17-21-24-25-22-17/h1-2,11-12,23,27H,3-10,18-19H2,(H2,20,28,29)(H,21,22,24,25)/t12-/m1/s1.

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

4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 503.61 g/mol, XLogP of -2.32, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 155089344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).