5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide

C29H29N5O2S — CID 90424252

IUPAC5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C29H29N5O2S/c1-29(2,3)33-37(35,36)24-16-23(19-30-20-24)26-17-27(31-18-21-10-6-4-7-11-21)28-25(14-15-34(28)32-26)22-12-8-5-9-13-22/h4-17,19-20,31,33H,18H2,1-3H3
InChIKeyTUGKEODXDJOGCY-UHFFFAOYSA-N
MW511.65 g/mol
LogP5.75
Rot. Bonds7

About 5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide

5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide (PubChem CID 90424252) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is 5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide
PubChem CID90424252
Molecular FormulaC29H29N5O2S
Molecular Weight511.65 g/mol
Exact Mass511.20
IUPAC Name5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C29H29N5O2S/c1-29(2,3)33-37(35,36)24-16-23(19-30-20-24)26-17-27(31-18-21-10-6-4-7-11-21)28-25(14-15-34(28)32-26)22-12-8-5-9-13-22/h4-17,19-20,31,33H,18H2,1-3H3
InChIKeyTUGKEODXDJOGCY-UHFFFAOYSA-N
XLogP5.75
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide
CID 78321471
N-tert-butyl-5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-5-phenyl-N-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 158861605
5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide
CID 90424814
N-benzyl-2-(5-ethyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118124082
5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
CID 78323974
2-[[7-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]-N,N-dimethylacetamide
CID 46196555
4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9186791
5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
CID 90395165
2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118124069
N-tert-butyl-5-[3-methylsulfanyl-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide
CID 90425335
3-fluoro-2-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]benzonitrile
CID 118124132
N-tert-butyl-5-(4-oxo-3H-quinazolin-2-yl)pyridine-3-sulfonamide
CID 146161376

Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide?
The IUPAC name of 5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide (CID 90424252) is 5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide.
What is the SMILES notation for 5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide?
The canonical SMILES for 5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide is CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of 5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide?
The InChIKey is TUGKEODXDJOGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2S/c1-29(2,3)33-37(35,36)24-16-23(19-30-20-24)26-17-27(31-18-21-10-6-4-7-11-21)28-25(14-15-34(28)32-26)22-12-8-5-9-13-22/h4-17,19-20,31,33H,18H2,1-3H3.
What are the key properties of 5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide?
5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide has a molecular weight of 511.65 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide is sourced from PubChem (CID 90424252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).