2-chloro-N-[6-methyl-5-[4-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxynaphthalen-1-yl]benzenesulfonamide;hydrochloride

C30H29Cl2N7O3S — CID 156700299

About 2-chloro-N-[6-methyl-5-[4-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxynaphthalen-1-yl]benzenesulfonamide;hydrochloride

2-chloro-N-[6-methyl-5-[4-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxynaphthalen-1-yl]benzenesulfonamide;hydrochloride (PubChem CID 156700299) has the molecular formula C30H29Cl2N7O3S and a molecular weight of 638.58 g/mol. Its IUPAC name is 2-chloro-N-[6-methyl-5-[4-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxynaphthalen-1-yl]benzenesulfonamide;hydrochloride.

Molecular Properties

• Compound Name: 2-chloro-N-[6-methyl-5-[4-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxynaphthalen-1-yl]benzenesulfonamide;hydrochloride
• PubChem CID: 156700299
• Molecular Formula: C30H29Cl2N7O3S
• Molecular Weight: 638.58 g/mol
• Exact Mass: 637.14
• IUPAC Name: 2-chloro-N-[6-methyl-5-[4-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxynaphthalen-1-yl]benzenesulfonamide;hydrochloride
• SMILES: Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1nnccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cl
• InChI: InChI=1S/C30H28ClN7O3S.ClH/c1-19-11-12-21-22(7-4-9-26(21)38-42(39,40)27-10-3-2-8-24(27)31)28(19)41-29-23(13-17-34-37-29)25-14-16-33-30(36-25)35-20-6-5-15-32-18-20;/h2-4,7-14,16-17,20,32,38H,5-6,15,18H2,1H3,(H,33,35,36);1H/t20-;/m0./s1
• InChIKey: WKHXRTOVWHNYFB-BDQAORGHSA-N
• XLogP: 6.23
• TPSA: 131.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.58
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-methyl-5-[4-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxynaphthalen-1-yl]benzenesulfonamide;hydrochloride?

The IUPAC name of 2-chloro-N-[6-methyl-5-[4-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxynaphthalen-1-yl]benzenesulfonamide;hydrochloride (CID 156700299) is 2-chloro-N-[6-methyl-5-[4-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxynaphthalen-1-yl]benzenesulfonamide;hydrochloride.

What is the SMILES notation for 2-chloro-N-[6-methyl-5-[4-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxynaphthalen-1-yl]benzenesulfonamide;hydrochloride?

The canonical SMILES for 2-chloro-N-[6-methyl-5-[4-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxynaphthalen-1-yl]benzenesulfonamide;hydrochloride is Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1nnccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cl.

What is the InChIKey of 2-chloro-N-[6-methyl-5-[4-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxynaphthalen-1-yl]benzenesulfonamide;hydrochloride?

The InChIKey is WKHXRTOVWHNYFB-BDQAORGHSA-N. The full InChI is InChI=1S/C30H28ClN7O3S.ClH/c1-19-11-12-21-22(7-4-9-26(21)38-42(39,40)27-10-3-2-8-24(27)31)28(19)41-29-23(13-17-34-37-29)25-14-16-33-30(36-25)35-20-6-5-15-32-18-20;/h2-4,7-14,16-17,20,32,38H,5-6,15,18H2,1H3,(H,33,35,36);1H/t20-;/m0./s1.

What are the key properties of 2-chloro-N-[6-methyl-5-[4-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxynaphthalen-1-yl]benzenesulfonamide;hydrochloride?

2-chloro-N-[6-methyl-5-[4-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxynaphthalen-1-yl]benzenesulfonamide;hydrochloride has a molecular weight of 638.58 g/mol, XLogP of 6.23, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[6-methyl-5-[4-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxynaphthalen-1-yl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 156700299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).