N-[(7R)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]naphthalene-2-sulfonamide

C27H21N5O2S — CID 136721634

IUPACN-[(7R)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]naphthalene-2-sulfonamide
SMILESO=S(=O)(Nc1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccccc1)N2)c1ccc2ccccc2c1
InChIInChI=1S/C27H21N5O2S/c33-35(34,23-16-15-19-9-7-8-14-22(19)17-23)31-26-29-27-28-24(20-10-3-1-4-11-20)18-25(32(27)30-26)21-12-5-2-6-13-21/h1-18,25H,(H2,28,29,30,31)/t25-/m1/s1
InChIKeyHAIGQJDNAKTFFI-RUZDIDTESA-N
MW479.57 g/mol
LogP5.29
Rot. Bonds5

About N-[(7R)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]naphthalene-2-sulfonamide

N-[(7R)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]naphthalene-2-sulfonamide (PubChem CID 136721634) has the molecular formula C27H21N5O2S and a molecular weight of 479.57 g/mol. Its IUPAC name is N-[(7R)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(7R)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]naphthalene-2-sulfonamide
PubChem CID136721634
Molecular FormulaC27H21N5O2S
Molecular Weight479.57 g/mol
Exact Mass479.14
IUPAC NameN-[(7R)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]naphthalene-2-sulfonamide
SMILESO=S(=O)(Nc1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccccc1)N2)c1ccc2ccccc2c1
InChIInChI=1S/C27H21N5O2S/c33-35(34,23-16-15-19-9-7-8-14-22(19)17-23)31-26-29-27-28-24(20-10-3-1-4-11-20)18-25(32(27)30-26)21-12-5-2-6-13-21/h1-18,25H,(H2,28,29,30,31)/t25-/m1/s1
InChIKeyHAIGQJDNAKTFFI-RUZDIDTESA-N
XLogP5.29
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(7R)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]naphthalene-2-sulfonamide?
The IUPAC name of N-[(7R)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]naphthalene-2-sulfonamide (CID 136721634) is N-[(7R)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[(7R)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[(7R)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]naphthalene-2-sulfonamide is O=S(=O)(Nc1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccccc1)N2)c1ccc2ccccc2c1.
What is the InChIKey of N-[(7R)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]naphthalene-2-sulfonamide?
The InChIKey is HAIGQJDNAKTFFI-RUZDIDTESA-N. The full InChI is InChI=1S/C27H21N5O2S/c33-35(34,23-16-15-19-9-7-8-14-22(19)17-23)31-26-29-27-28-24(20-10-3-1-4-11-20)18-25(32(27)30-26)21-12-5-2-6-13-21/h1-18,25H,(H2,28,29,30,31)/t25-/m1/s1.
What are the key properties of N-[(7R)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]naphthalene-2-sulfonamide?
N-[(7R)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]naphthalene-2-sulfonamide has a molecular weight of 479.57 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 136721634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).