N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide

C20H16ClFN8O2S — CID 59548448

IUPACN-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)n1
InChIInChI=1S/C20H16ClFN8O2S/c1-11-26-19(29-20(23)27-11)15-3-2-8-24-18(15)28-13-9-16(17(21)25-10-13)30-33(31,32)14-6-4-12(22)5-7-14/h2-10,30H,1H3,(H,24,28)(H2,23,26,27,29)
InChIKeyMUNMOKXVNKEMSH-UHFFFAOYSA-N
MW486.92 g/mol
LogP3.56
Rot. Bonds6

About N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 59548448) has the molecular formula C20H16ClFN8O2S and a molecular weight of 486.92 g/mol. Its IUPAC name is N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID59548448
Molecular FormulaC20H16ClFN8O2S
Molecular Weight486.92 g/mol
Exact Mass486.08
IUPAC NameN-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)n1
InChIInChI=1S/C20H16ClFN8O2S/c1-11-26-19(29-20(23)27-11)15-3-2-8-24-18(15)28-13-9-16(17(21)25-10-13)30-33(31,32)14-6-4-12(22)5-7-14/h2-10,30H,1H3,(H,24,28)(H2,23,26,27,29)
InChIKeyMUNMOKXVNKEMSH-UHFFFAOYSA-N
XLogP3.56
TPSA148.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.92
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N'-(5-((3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-chloro-2-pyridinyl)amino)-2-chloro-3-pyridinyl)-N,N-dimethylsulfamide
CID 59548288
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)pyridin-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
CID 135156454
Benzenesulfonamide, N-[2-chloro-5-[3-(4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-fluoro-
CID 145977475
N-[2-chloro-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]-2-fluorobenzenesulfonamide
CID 145966764
N-[2-chloro-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 145973569
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
CID 155531768
5-HT6R antagonist CPPQ
CID 162656068
n-(5-(2-Aminoimidazo[1,2-a]pyridin-6-yl)-2-chloropyridin-3-yl)-4-fluorobenzenesulfonamide
CID 44125376
N-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]imidazo[1,2-a]pyridin-2-yl]acetamide
CID 44125377
N-(2-chloro-5-(3-((3-piperidinylmethyl)amino)-6-quinoxalinyl)-3-pyridinyl)-4-fluorobenzenesulfonamide
CID 44608430
N-(2-chloro-5-(1,8-naphthyridin-3-yl)pyridin-3-yl)-4-fluorobenzenesulfonamide
CID 44610008
4-Methyl-6-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-[[6-(trifluoromethyl)pyridin-3-yl]amino]pyridin-3-yl]-1,3,5-triazin-2-amine
CID 49785166

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 59548448) is N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide is Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)n1.
What is the InChIKey of N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is MUNMOKXVNKEMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN8O2S/c1-11-26-19(29-20(23)27-11)15-3-2-8-24-18(15)28-13-9-16(17(21)25-10-13)30-33(31,32)14-6-4-12(22)5-7-14/h2-10,30H,1H3,(H,24,28)(H2,23,26,27,29).
What are the key properties of N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 486.92 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 59548448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).