4-methoxy-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide

C33H35N5O3S — CID 161339972

IUPAC4-methoxy-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(-c3cccc4nc(Cc5ccc(CCCN6CCCC6)cc5)nn34)cc2)cc1
InChIInChI=1S/C33H35N5O3S/c1-41-29-17-19-30(20-18-29)42(39,40)36-28-15-13-27(14-16-28)31-7-4-8-33-34-32(35-38(31)33)24-26-11-9-25(10-12-26)6-5-23-37-21-2-3-22-37/h4,7-20,36H,2-3,5-6,21-24H2,1H3
InChIKeyNYFRNPCCJBDPNS-UHFFFAOYSA-N
MW581.74 g/mol
LogP5.82
Rot. Bonds11

About 4-methoxy-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide

4-methoxy-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide (PubChem CID 161339972) has the molecular formula C33H35N5O3S and a molecular weight of 581.74 g/mol. Its IUPAC name is 4-methoxy-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide
PubChem CID161339972
Molecular FormulaC33H35N5O3S
Molecular Weight581.74 g/mol
Exact Mass581.25
IUPAC Name4-methoxy-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(-c3cccc4nc(Cc5ccc(CCCN6CCCC6)cc5)nn34)cc2)cc1
InChIInChI=1S/C33H35N5O3S/c1-41-29-17-19-30(20-18-29)42(39,40)36-28-15-13-27(14-16-28)31-7-4-8-33-34-32(35-38(31)33)24-26-11-9-25(10-12-26)6-5-23-37-21-2-3-22-37/h4,7-20,36H,2-3,5-6,21-24H2,1H3
InChIKeyNYFRNPCCJBDPNS-UHFFFAOYSA-N
XLogP5.82
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-methoxy-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide with MolForge

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Related Compounds

3-(4-Fluorophenyl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 5309784
5-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}-N-(4-methoxyphenyl)[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59612337
N-[4-(5-Amino-1-pyridin-2-yl-1H-pyrazol-3-yl)-phenyl]-4-methoxy-benzenesulfonamide
CID 44312927
4-methoxy-N-[2-(4-methylpiperazin-1-yl)-5-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)phenyl]benzenesulfonamide
CID 76328466
[5-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-amine
CID 59590148
[5-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(4-methoxy-phenyl)-amine
CID 59612403
N-(4-Ethylphenyl)-2-({3-[2-(4-methoxybenzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-B]pyridazin-6-YL}sulfanyl)acetamide
CID 16019526
7-[4-(4-Methoxy-benzenesulfonyl)-piperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 645278
3-fluoro-4-methoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 7161218
4-methoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 7524106
2,5-dimethoxy-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 7524134
2,4-dimethoxy-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 7524136

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide (CID 161339972) is 4-methoxy-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(-c3cccc4nc(Cc5ccc(CCCN6CCCC6)cc5)nn34)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide?
The InChIKey is NYFRNPCCJBDPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3S/c1-41-29-17-19-30(20-18-29)42(39,40)36-28-15-13-27(14-16-28)31-7-4-8-33-34-32(35-38(31)33)24-26-11-9-25(10-12-26)6-5-23-37-21-2-3-22-37/h4,7-20,36H,2-3,5-6,21-24H2,1H3.
What are the key properties of 4-methoxy-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide?
4-methoxy-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide has a molecular weight of 581.74 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 161339972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).