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

C17H29N9O6S2 — CID 137424818

IUPAC4-[4-(2-aminoethoxy)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNCCOC1CCN(c2ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
InChIInChI=1S/C17H29N9O6S2/c18-5-8-32-12-3-6-26(7-4-12)13-1-2-14(34(30,31)21-10-11(27)9-19)16(33(20,28)29)15(13)17-22-24-25-23-17/h1-2,11-12,21,27H,3-10,18-19H2,(H2,20,28,29)(H,22,23,24,25)/t11-/m1/s1
InChIKeyGBXSMJUGEZUBQI-LLVKDONJSA-N
MW519.61 g/mol
LogP-2.94
Rot. Bonds11

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

4-[4-(2-aminoethoxy)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 137424818) has the molecular formula C17H29N9O6S2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 4-[4-(2-aminoethoxy)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-aminoethoxy)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID137424818
Molecular FormulaC17H29N9O6S2
Molecular Weight519.61 g/mol
Exact Mass519.17
IUPAC Name4-[4-(2-aminoethoxy)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNCCOC1CCN(c2ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
InChIInChI=1S/C17H29N9O6S2/c18-5-8-32-12-3-6-26(7-4-12)13-1-2-14(34(30,31)21-10-11(27)9-19)16(33(20,28)29)15(13)17-22-24-25-23-17/h1-2,11-12,21,27H,3-10,18-19H2,(H2,20,28,29)(H,22,23,24,25)/t11-/m1/s1
InChIKeyGBXSMJUGEZUBQI-LLVKDONJSA-N
XLogP-2.94
TPSA245.53 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 5-2.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethoxy)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-aminoethoxy)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 137424818) is 4-[4-(2-aminoethoxy)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-aminoethoxy)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-aminoethoxy)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NCCOC1CCN(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-aminoethoxy)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is GBXSMJUGEZUBQI-LLVKDONJSA-N. The full InChI is InChI=1S/C17H29N9O6S2/c18-5-8-32-12-3-6-26(7-4-12)13-1-2-14(34(30,31)21-10-11(27)9-19)16(33(20,28)29)15(13)17-22-24-25-23-17/h1-2,11-12,21,27H,3-10,18-19H2,(H2,20,28,29)(H,22,23,24,25)/t11-/m1/s1.
What are the key properties of 4-[4-(2-aminoethoxy)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-[4-(2-aminoethoxy)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 -2.94, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethoxy)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 137424818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).