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

C17H30N10O7S3 — CID 137424917

IUPAC4-[4-(2-aminoethylsulfamoyl)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNCCNS(=O)(=O)C1CCN(c2ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
InChIInChI=1S/C17H30N10O7S3/c18-5-6-21-36(31,32)12-3-7-27(8-4-12)13-1-2-14(37(33,34)22-10-11(28)9-19)16(35(20,29)30)15(13)17-23-25-26-24-17/h1-2,11-12,21-22,28H,3-10,18-19H2,(H2,20,29,30)(H,23,24,25,26)/t11-/m1/s1
InChIKeyFRABTOZORWZALU-LLVKDONJSA-N
MW582.69 g/mol
LogP-4.04
Rot. Bonds12

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

4-[4-(2-aminoethylsulfamoyl)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 137424917) 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-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-[4-(2-aminoethylsulfamoyl)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID137424917
Molecular FormulaC17H30N10O7S3
Molecular Weight582.69 g/mol
Exact Mass582.15
IUPAC Name4-[4-(2-aminoethylsulfamoyl)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNCCNS(=O)(=O)C1CCN(c2ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
InChIInChI=1S/C17H30N10O7S3/c18-5-6-21-36(31,32)12-3-7-27(8-4-12)13-1-2-14(37(33,34)22-10-11(28)9-19)16(35(20,29)30)15(13)17-23-25-26-24-17/h1-2,11-12,21-22,28H,3-10,18-19H2,(H2,20,29,30)(H,23,24,25,26)/t11-/m1/s1
InChIKeyFRABTOZORWZALU-LLVKDONJSA-N
XLogP-4.04
TPSA282.47 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 5-4.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethylsulfamoyl)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-[4-(2-aminoethylsulfamoyl)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 137424917) is 4-[4-(2-aminoethylsulfamoyl)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-[4-(2-aminoethylsulfamoyl)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-[4-(2-aminoethylsulfamoyl)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NCCNS(=O)(=O)C1CCN(c2ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1.
What is the InChIKey of 4-[4-(2-aminoethylsulfamoyl)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is FRABTOZORWZALU-LLVKDONJSA-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)22-10-11(28)9-19)16(35(20,29)30)15(13)17-23-25-26-24-17/h1-2,11-12,21-22,28H,3-10,18-19H2,(H2,20,29,30)(H,23,24,25,26)/t11-/m1/s1.
What are the key properties of 4-[4-(2-aminoethylsulfamoyl)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-[4-(2-aminoethylsulfamoyl)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-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-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 137424917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).