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

C17H29N9O6S2 — CID 137424912

IUPAC4-[4-(1-amino-2-hydroxyethyl)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNC[C@@H](O)CNS(=O)(=O)c1ccc(N2CCC(C(N)CO)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C17H29N9O6S2/c18-7-11(28)8-21-34(31,32)14-2-1-13(26-5-3-10(4-6-26)12(19)9-27)15(16(14)33(20,29)30)17-22-24-25-23-17/h1-2,10-12,21,27-28H,3-9,18-19H2,(H2,20,29,30)(H,22,23,24,25)/t11-,12?/m1/s1
InChIKeyORXVVRVYHZFMAG-JHJMLUEUSA-N
MW519.61 g/mol
LogP-3.35
Rot. Bonds10

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

4-[4-(1-amino-2-hydroxyethyl)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 137424912) has the molecular formula C17H29N9O6S2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 4-[4-(1-amino-2-hydroxyethyl)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-[4-(1-amino-2-hydroxyethyl)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID137424912
Molecular FormulaC17H29N9O6S2
Molecular Weight519.61 g/mol
Exact Mass519.17
IUPAC Name4-[4-(1-amino-2-hydroxyethyl)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNC[C@@H](O)CNS(=O)(=O)c1ccc(N2CCC(C(N)CO)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C17H29N9O6S2/c18-7-11(28)8-21-34(31,32)14-2-1-13(26-5-3-10(4-6-26)12(19)9-27)15(16(14)33(20,29)30)17-22-24-25-23-17/h1-2,10-12,21,27-28H,3-9,18-19H2,(H2,20,29,30)(H,22,23,24,25)/t11-,12?/m1/s1
InChIKeyORXVVRVYHZFMAG-JHJMLUEUSA-N
XLogP-3.35
TPSA256.53 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 5-3.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-amino-2-hydroxyethyl)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-(1-amino-2-hydroxyethyl)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 137424912) is 4-[4-(1-amino-2-hydroxyethyl)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-(1-amino-2-hydroxyethyl)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-(1-amino-2-hydroxyethyl)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NC[C@@H](O)CNS(=O)(=O)c1ccc(N2CCC(C(N)CO)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O.
What is the InChIKey of 4-[4-(1-amino-2-hydroxyethyl)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is ORXVVRVYHZFMAG-JHJMLUEUSA-N. The full InChI is InChI=1S/C17H29N9O6S2/c18-7-11(28)8-21-34(31,32)14-2-1-13(26-5-3-10(4-6-26)12(19)9-27)15(16(14)33(20,29)30)17-22-24-25-23-17/h1-2,10-12,21,27-28H,3-9,18-19H2,(H2,20,29,30)(H,22,23,24,25)/t11-,12?/m1/s1.
What are the key properties of 4-[4-(1-amino-2-hydroxyethyl)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-[4-(1-amino-2-hydroxyethyl)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 519.61 g/mol, XLogP of -3.35, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-amino-2-hydroxyethyl)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 137424912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).