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

C16H26FN9O5S2 — CID 155105285

IUPAC1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNC[C@@H](O)CNS(=O)(=O)c1ccc(N2CCC(F)(CN)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C16H26FN9O5S2/c17-16(9-19)3-5-26(6-4-16)11-1-2-12(33(30,31)21-8-10(27)7-18)14(32(20,28)29)13(11)15-22-24-25-23-15/h1-2,10,21,27H,3-9,18-19H2,(H2,20,28,29)(H,22,23,24,25)/t10-/m1/s1
InChIKeyCGDWERYSDDSCAD-SNVBAGLBSA-N
MW507.57 g/mol
LogP-2.62
Rot. Bonds9

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

1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 155105285) has the molecular formula C16H26FN9O5S2 and a molecular weight of 507.57 g/mol. Its IUPAC name is 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID155105285
Molecular FormulaC16H26FN9O5S2
Molecular Weight507.57 g/mol
Exact Mass507.15
IUPAC Name1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNC[C@@H](O)CNS(=O)(=O)c1ccc(N2CCC(F)(CN)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C16H26FN9O5S2/c17-16(9-19)3-5-26(6-4-16)11-1-2-12(33(30,31)21-8-10(27)7-18)14(32(20,28)29)13(11)15-22-24-25-23-15/h1-2,10,21,27H,3-9,18-19H2,(H2,20,28,29)(H,22,23,24,25)/t10-/m1/s1
InChIKeyCGDWERYSDDSCAD-SNVBAGLBSA-N
XLogP-2.62
TPSA236.30 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 5-2.62
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-(aminomethyl)-4-fluoropiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 155105285) is 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-fluoropiperidin-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-(aminomethyl)-4-fluoropiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NC[C@@H](O)CNS(=O)(=O)c1ccc(N2CCC(F)(CN)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O.
What is the InChIKey of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is CGDWERYSDDSCAD-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H26FN9O5S2/c17-16(9-19)3-5-26(6-4-16)11-1-2-12(33(30,31)21-8-10(27)7-18)14(32(20,28)29)13(11)15-22-24-25-23-15/h1-2,10,21,27H,3-9,18-19H2,(H2,20,28,29)(H,22,23,24,25)/t10-/m1/s1.
What are the key properties of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 507.57 g/mol, XLogP of -2.62, 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-(aminomethyl)-4-fluoropiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 155105285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).