4-(6-amino-5-fluoro-3-pyridinyl)-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C15H18FN9O5S2 — CID 135311805

IUPAC4-(6-amino-5-fluoro-3-pyridinyl)-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNC[C@@H](O)CNS(=O)(=O)c1ccc(-c2cnc(N)c(F)c2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C15H18FN9O5S2/c16-10-3-7(5-20-14(10)18)9-1-2-11(32(29,30)21-6-8(26)4-17)13(31(19,27)28)12(9)15-22-24-25-23-15/h1-3,5,8,21,26H,4,6,17H2,(H2,18,20)(H2,19,27,28)(H,22,23,24,25)/t8-/m1/s1
InChIKeyRXRGCIXNNYNDOB-MRVPVSSYSA-N
MW487.50 g/mol
LogP-2.10
Rot. Bonds8

About 4-(6-amino-5-fluoro-3-pyridinyl)-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-(6-amino-5-fluoro-3-pyridinyl)-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135311805) has the molecular formula C15H18FN9O5S2 and a molecular weight of 487.50 g/mol. Its IUPAC name is 4-(6-amino-5-fluoro-3-pyridinyl)-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-(6-amino-5-fluoro-3-pyridinyl)-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID135311805
Molecular FormulaC15H18FN9O5S2
Molecular Weight487.50 g/mol
Exact Mass487.09
IUPAC Name4-(6-amino-5-fluoro-3-pyridinyl)-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNC[C@@H](O)CNS(=O)(=O)c1ccc(-c2cnc(N)c(F)c2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C15H18FN9O5S2/c16-10-3-7(5-20-14(10)18)9-1-2-11(32(29,30)21-6-8(26)4-17)13(31(19,27)28)12(9)15-22-24-25-23-15/h1-3,5,8,21,26H,4,6,17H2,(H2,18,20)(H2,19,27,28)(H,22,23,24,25)/t8-/m1/s1
InChIKeyRXRGCIXNNYNDOB-MRVPVSSYSA-N
XLogP-2.10
TPSA245.95 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500487.50
LogP ≤ 5-2.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-5-fluoro-3-pyridinyl)-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-(6-amino-5-fluoro-3-pyridinyl)-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135311805) is 4-(6-amino-5-fluoro-3-pyridinyl)-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-(6-amino-5-fluoro-3-pyridinyl)-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-(6-amino-5-fluoro-3-pyridinyl)-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(-c2cnc(N)c(F)c2)c(-c2nn[nH]n2)c1S(N)(=O)=O.
What is the InChIKey of 4-(6-amino-5-fluoro-3-pyridinyl)-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is RXRGCIXNNYNDOB-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H18FN9O5S2/c16-10-3-7(5-20-14(10)18)9-1-2-11(32(29,30)21-6-8(26)4-17)13(31(19,27)28)12(9)15-22-24-25-23-15/h1-3,5,8,21,26H,4,6,17H2,(H2,18,20)(H2,19,27,28)(H,22,23,24,25)/t8-/m1/s1.
What are the key properties of 4-(6-amino-5-fluoro-3-pyridinyl)-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-(6-amino-5-fluoro-3-pyridinyl)-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 487.50 g/mol, XLogP of -2.10, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-5-fluoro-3-pyridinyl)-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135311805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).