6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-3-(6-amino-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

C15H18N8O5S2 — CID 135149815

IUPAC6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-3-(6-amino-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNC[C@@H](O)CS(=O)(=O)c1ccc(-c2ccc(N)nc2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C15H18N8O5S2/c16-5-9(24)7-29(25,26)11-3-2-10(8-1-4-12(17)19-6-8)13(14(11)30(18,27)28)15-20-22-23-21-15/h1-4,6,9,24H,5,7,16H2,(H2,17,19)(H2,18,27,28)(H,20,21,22,23)/t9-/m1/s1
InChIKeyNNJQLQOTIFQLCW-SECBINFHSA-N
MW454.49 g/mol
LogP-1.75
Rot. Bonds7

About 6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-3-(6-amino-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-3-(6-amino-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135149815) has the molecular formula C15H18N8O5S2 and a molecular weight of 454.49 g/mol. Its IUPAC name is 6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-3-(6-amino-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-3-(6-amino-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID135149815
Molecular FormulaC15H18N8O5S2
Molecular Weight454.49 g/mol
Exact Mass454.08
IUPAC Name6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-3-(6-amino-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNC[C@@H](O)CS(=O)(=O)c1ccc(-c2ccc(N)nc2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C15H18N8O5S2/c16-5-9(24)7-29(25,26)11-3-2-10(8-1-4-12(17)19-6-8)13(14(11)30(18,27)28)15-20-22-23-21-15/h1-4,6,9,24H,5,7,16H2,(H2,17,19)(H2,18,27,28)(H,20,21,22,23)/t9-/m1/s1
InChIKeyNNJQLQOTIFQLCW-SECBINFHSA-N
XLogP-1.75
TPSA233.92 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 5-1.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-3-(6-amino-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-3-(6-amino-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135149815) is 6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-3-(6-amino-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-3-(6-amino-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-3-(6-amino-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is NC[C@@H](O)CS(=O)(=O)c1ccc(-c2ccc(N)nc2)c(-c2nn[nH]n2)c1S(N)(=O)=O.
What is the InChIKey of 6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-3-(6-amino-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is NNJQLQOTIFQLCW-SECBINFHSA-N. The full InChI is InChI=1S/C15H18N8O5S2/c16-5-9(24)7-29(25,26)11-3-2-10(8-1-4-12(17)19-6-8)13(14(11)30(18,27)28)15-20-22-23-21-15/h1-4,6,9,24H,5,7,16H2,(H2,17,19)(H2,18,27,28)(H,20,21,22,23)/t9-/m1/s1.
What are the key properties of 6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-3-(6-amino-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-3-(6-amino-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 454.49 g/mol, XLogP of -1.75, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-3-(6-amino-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135149815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).