4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]-N-(2-fluoro-4-propan-2-ylphenyl)piperidine-1-sulfonamide

C24H33ClFN5O4S — CID 168963187

IUPAC4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]-N-(2-fluoro-4-propan-2-ylphenyl)piperidine-1-sulfonamide
SMILESCC(C)c1ccc(NS(=O)(=O)N2CCC(n3ncc(NCC4CCCOC4)c(Cl)c3=O)CC2)c(F)c1
InChIInChI=1S/C24H33ClFN5O4S/c1-16(2)18-5-6-21(20(26)12-18)29-36(33,34)30-9-7-19(8-10-30)31-24(32)23(25)22(14-28-31)27-13-17-4-3-11-35-15-17/h5-6,12,14,16-17,19,27,29H,3-4,7-11,13,15H2,1-2H3
InChIKeyBGKSQNKTDZFCPZ-UHFFFAOYSA-N
MW542.08 g/mol
LogP3.99
Rot. Bonds8

About 4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]-N-(2-fluoro-4-propan-2-ylphenyl)piperidine-1-sulfonamide

4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]-N-(2-fluoro-4-propan-2-ylphenyl)piperidine-1-sulfonamide (PubChem CID 168963187) has the molecular formula C24H33ClFN5O4S and a molecular weight of 542.08 g/mol. Its IUPAC name is 4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]-N-(2-fluoro-4-propan-2-ylphenyl)piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]-N-(2-fluoro-4-propan-2-ylphenyl)piperidine-1-sulfonamide
PubChem CID168963187
Molecular FormulaC24H33ClFN5O4S
Molecular Weight542.08 g/mol
Exact Mass541.19
IUPAC Name4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]-N-(2-fluoro-4-propan-2-ylphenyl)piperidine-1-sulfonamide
SMILESCC(C)c1ccc(NS(=O)(=O)N2CCC(n3ncc(NCC4CCCOC4)c(Cl)c3=O)CC2)c(F)c1
InChIInChI=1S/C24H33ClFN5O4S/c1-16(2)18-5-6-21(20(26)12-18)29-36(33,34)30-9-7-19(8-10-30)31-24(32)23(25)22(14-28-31)27-13-17-4-3-11-35-15-17/h5-6,12,14,16-17,19,27,29H,3-4,7-11,13,15H2,1-2H3
InChIKeyBGKSQNKTDZFCPZ-UHFFFAOYSA-N
XLogP3.99
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.08
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]-N-(2-fluoro-4-propan-2-ylphenyl)piperidine-1-sulfonamide?
The IUPAC name of 4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]-N-(2-fluoro-4-propan-2-ylphenyl)piperidine-1-sulfonamide (CID 168963187) is 4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]-N-(2-fluoro-4-propan-2-ylphenyl)piperidine-1-sulfonamide.
What is the SMILES notation for 4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]-N-(2-fluoro-4-propan-2-ylphenyl)piperidine-1-sulfonamide?
The canonical SMILES for 4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]-N-(2-fluoro-4-propan-2-ylphenyl)piperidine-1-sulfonamide is CC(C)c1ccc(NS(=O)(=O)N2CCC(n3ncc(NCC4CCCOC4)c(Cl)c3=O)CC2)c(F)c1.
What is the InChIKey of 4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]-N-(2-fluoro-4-propan-2-ylphenyl)piperidine-1-sulfonamide?
The InChIKey is BGKSQNKTDZFCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClFN5O4S/c1-16(2)18-5-6-21(20(26)12-18)29-36(33,34)30-9-7-19(8-10-30)31-24(32)23(25)22(14-28-31)27-13-17-4-3-11-35-15-17/h5-6,12,14,16-17,19,27,29H,3-4,7-11,13,15H2,1-2H3.
What are the key properties of 4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]-N-(2-fluoro-4-propan-2-ylphenyl)piperidine-1-sulfonamide?
4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]-N-(2-fluoro-4-propan-2-ylphenyl)piperidine-1-sulfonamide has a molecular weight of 542.08 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]-N-(2-fluoro-4-propan-2-ylphenyl)piperidine-1-sulfonamide is sourced from PubChem (CID 168963187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).