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

C17H30N10O7S3 — CID 137424813

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

4-[4-(2-aminoethylsulfamoyl)piperidin-1-yl]-1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 137424813) has the molecular formula C17H30N10O7S3 and a molecular weight of 582.69 g/mol. Its IUPAC name is 4-[4-(2-aminoethylsulfamoyl)piperidin-1-yl]-1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 4-[4-(2-aminoethylsulfamoyl)piperidin-1-yl]-1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 137424813
• Molecular Formula: C17H30N10O7S3
• Molecular Weight: 582.69 g/mol
• Exact Mass: 582.15
• IUPAC Name: 4-[4-(2-aminoethylsulfamoyl)piperidin-1-yl]-1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: NCCNS(=O)(=O)C1CCN(c2ccc(S(=O)(=O)N[C@@H](CN)CO)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
• InChI: InChI=1S/C17H30N10O7S3/c18-5-6-21-36(31,32)12-3-7-27(8-4-12)13-1-2-14(37(33,34)24-11(9-19)10-28)16(35(20,29)30)15(13)17-22-25-26-23-17/h1-2,11-12,21,24,28H,3-10,18-19H2,(H2,20,29,30)(H,22,23,25,26)/t11-/m0/s1
• InChIKey: XCECLESCRLJFHL-NSHDSACASA-N
• XLogP: -4.04
• TPSA: 282.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	-4.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethylsulfamoyl)piperidin-1-yl]-1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The IUPAC name of 4-[4-(2-aminoethylsulfamoyl)piperidin-1-yl]-1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 137424813) is 4-[4-(2-aminoethylsulfamoyl)piperidin-1-yl]-1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

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

The canonical SMILES for 4-[4-(2-aminoethylsulfamoyl)piperidin-1-yl]-1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NCCNS(=O)(=O)C1CCN(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-aminoethylsulfamoyl)piperidin-1-yl]-1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The InChIKey is XCECLESCRLJFHL-NSHDSACASA-N. The full InChI is InChI=1S/C17H30N10O7S3/c18-5-6-21-36(31,32)12-3-7-27(8-4-12)13-1-2-14(37(33,34)24-11(9-19)10-28)16(35(20,29)30)15(13)17-22-25-26-23-17/h1-2,11-12,21,24,28H,3-10,18-19H2,(H2,20,29,30)(H,22,23,25,26)/t11-/m0/s1.

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

4-[4-(2-aminoethylsulfamoyl)piperidin-1-yl]-1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 582.69 g/mol, XLogP of -4.04, 12 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-aminoethylsulfamoyl)piperidin-1-yl]-1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 137424813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).