N-[1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]pyrrolidin-3-yl]-3-fluorobenzenesulfonamide

C19H22FN5O3S2 — CID 126496363

IUPACN-[1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]pyrrolidin-3-yl]-3-fluorobenzenesulfonamide
SMILESCc1nnc2sc(C(O)N3CCC(NS(=O)(=O)c4cccc(F)c4)C3)c(N)c2c1C
InChIInChI=1S/C19H22FN5O3S2/c1-10-11(2)22-23-18-15(10)16(21)17(29-18)19(26)25-7-6-13(9-25)24-30(27,28)14-5-3-4-12(20)8-14/h3-5,8,13,19,24,26H,6-7,9,21H2,1-2H3
InChIKeyAURZDQIVEOINFL-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.07
Rot. Bonds5

About N-[1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]pyrrolidin-3-yl]-3-fluorobenzenesulfonamide

N-[1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]pyrrolidin-3-yl]-3-fluorobenzenesulfonamide (PubChem CID 126496363) has the molecular formula C19H22FN5O3S2 and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]pyrrolidin-3-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]pyrrolidin-3-yl]-3-fluorobenzenesulfonamide
PubChem CID126496363
Molecular FormulaC19H22FN5O3S2
Molecular Weight451.55 g/mol
Exact Mass451.11
IUPAC NameN-[1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]pyrrolidin-3-yl]-3-fluorobenzenesulfonamide
SMILESCc1nnc2sc(C(O)N3CCC(NS(=O)(=O)c4cccc(F)c4)C3)c(N)c2c1C
InChIInChI=1S/C19H22FN5O3S2/c1-10-11(2)22-23-18-15(10)16(21)17(29-18)19(26)25-7-6-13(9-25)24-30(27,28)14-5-3-4-12(20)8-14/h3-5,8,13,19,24,26H,6-7,9,21H2,1-2H3
InChIKeyAURZDQIVEOINFL-UHFFFAOYSA-N
XLogP2.07
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]pyrrolidin-3-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]pyrrolidin-3-yl]-3-fluorobenzenesulfonamide (CID 126496363) is N-[1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]pyrrolidin-3-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]pyrrolidin-3-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]pyrrolidin-3-yl]-3-fluorobenzenesulfonamide is Cc1nnc2sc(C(O)N3CCC(NS(=O)(=O)c4cccc(F)c4)C3)c(N)c2c1C.
What is the InChIKey of N-[1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]pyrrolidin-3-yl]-3-fluorobenzenesulfonamide?
The InChIKey is AURZDQIVEOINFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3S2/c1-10-11(2)22-23-18-15(10)16(21)17(29-18)19(26)25-7-6-13(9-25)24-30(27,28)14-5-3-4-12(20)8-14/h3-5,8,13,19,24,26H,6-7,9,21H2,1-2H3.
What are the key properties of N-[1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]pyrrolidin-3-yl]-3-fluorobenzenesulfonamide?
N-[1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]pyrrolidin-3-yl]-3-fluorobenzenesulfonamide has a molecular weight of 451.55 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]pyrrolidin-3-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 126496363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).