N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide

C25H22ClN5O3S — CID 136745572

IUPACN-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc([C@H]2C=C(c3ccc(Cl)cc3)Nc3nc(NS(=O)(=O)c4ccc(C)cc4)nn32)cc1
InChIInChI=1S/C25H22ClN5O3S/c1-16-3-13-21(14-4-16)35(32,33)30-24-28-25-27-22(17-5-9-19(26)10-6-17)15-23(31(25)29-24)18-7-11-20(34-2)12-8-18/h3-15,23H,1-2H3,(H2,27,28,29,30)/t23-/m1/s1
InChIKeyFBNNYUKDYGPPKY-HSZRJFAPSA-N
MW508.00 g/mol
LogP5.11
Rot. Bonds6

About N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide

N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide (PubChem CID 136745572) has the molecular formula C25H22ClN5O3S and a molecular weight of 508.00 g/mol. Its IUPAC name is N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide
PubChem CID136745572
Molecular FormulaC25H22ClN5O3S
Molecular Weight508.00 g/mol
Exact Mass507.11
IUPAC NameN-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc([C@H]2C=C(c3ccc(Cl)cc3)Nc3nc(NS(=O)(=O)c4ccc(C)cc4)nn32)cc1
InChIInChI=1S/C25H22ClN5O3S/c1-16-3-13-21(14-4-16)35(32,33)30-24-28-25-27-22(17-5-9-19(26)10-6-17)15-23(31(25)29-24)18-7-11-20(34-2)12-8-18/h3-15,23H,1-2H3,(H2,27,28,29,30)/t23-/m1/s1
InChIKeyFBNNYUKDYGPPKY-HSZRJFAPSA-N
XLogP5.11
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide;hydrochloride
CID 146052264
N-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
CID 1307286
4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide
CID 3381229
N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
CID 135970556
4-chloro-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 3786720
2,5-bis(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3697282
N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide
CID 3718223
N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide
CID 135970614
N-[(7R)-5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanesulfonamide
CID 136915841
4-methyl-N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide
CID 2921310
4-chloro-N-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 136721883
N-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
CID 136721876

Frequently Asked Questions

What is the IUPAC name of N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide (CID 136745572) is N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide is COc1ccc([C@H]2C=C(c3ccc(Cl)cc3)Nc3nc(NS(=O)(=O)c4ccc(C)cc4)nn32)cc1.
What is the InChIKey of N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is FBNNYUKDYGPPKY-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22ClN5O3S/c1-16-3-13-21(14-4-16)35(32,33)30-24-28-25-27-22(17-5-9-19(26)10-6-17)15-23(31(25)29-24)18-7-11-20(34-2)12-8-18/h3-15,23H,1-2H3,(H2,27,28,29,30)/t23-/m1/s1.
What are the key properties of N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide?
N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 508.00 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 136745572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).