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

C16H25FN8O6S2 — CID 155089309

IUPAC1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNC[C@@H](O)CNS(=O)(=O)c1ccc(N2CCC(F)(CO)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C16H25FN8O6S2/c17-16(9-26)3-5-25(6-4-16)11-1-2-12(33(30,31)20-8-10(27)7-18)14(32(19,28)29)13(11)15-21-23-24-22-15/h1-2,10,20,26-27H,3-9,18H2,(H2,19,28,29)(H,21,22,23,24)/t10-/m1/s1
InChIKeyFQFYCZPTOXFNDS-SNVBAGLBSA-N
MW508.56 g/mol
LogP-2.59
Rot. Bonds9

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

1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 155089309) has the molecular formula C16H25FN8O6S2 and a molecular weight of 508.56 g/mol. Its IUPAC name is 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID155089309
Molecular FormulaC16H25FN8O6S2
Molecular Weight508.56 g/mol
Exact Mass508.13
IUPAC Name1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNC[C@@H](O)CNS(=O)(=O)c1ccc(N2CCC(F)(CO)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C16H25FN8O6S2/c17-16(9-26)3-5-25(6-4-16)11-1-2-12(33(30,31)20-8-10(27)7-18)14(32(19,28)29)13(11)15-21-23-24-22-15/h1-2,10,20,26-27H,3-9,18H2,(H2,19,28,29)(H,21,22,23,24)/t10-/m1/s1
InChIKeyFQFYCZPTOXFNDS-SNVBAGLBSA-N
XLogP-2.59
TPSA230.51 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 5-2.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 155089309) is 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NC[C@@H](O)CNS(=O)(=O)c1ccc(N2CCC(F)(CO)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O.
What is the InChIKey of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is FQFYCZPTOXFNDS-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H25FN8O6S2/c17-16(9-26)3-5-25(6-4-16)11-1-2-12(33(30,31)20-8-10(27)7-18)14(32(19,28)29)13(11)15-21-23-24-22-15/h1-2,10,20,26-27H,3-9,18H2,(H2,19,28,29)(H,21,22,23,24)/t10-/m1/s1.
What are the key properties of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 508.56 g/mol, XLogP of -2.59, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 155089309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).