2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(oxan-4-ylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid

C25H23Cl2N5O5S — CID 59276762

About 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(oxan-4-ylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid

2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(oxan-4-ylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid (PubChem CID 59276762) has the molecular formula C25H23Cl2N5O5S and a molecular weight of 576.46 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(oxan-4-ylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(oxan-4-ylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid
• PubChem CID: 59276762
• Molecular Formula: C25H23Cl2N5O5S
• Molecular Weight: 576.46 g/mol
• Exact Mass: 575.08
• IUPAC Name: 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(oxan-4-ylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid
• SMILES: O=C(O)CN(c1ccc2c(ccn2-c2ccc(NC3CCOCC3)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C25H23Cl2N5O5S/c26-17-12-18(27)14-21(13-17)38(35,36)32(15-25(33)34)20-1-2-22-16(11-20)5-8-31(22)24-4-3-23(29-30-24)28-19-6-9-37-10-7-19/h1-5,8,11-14,19H,6-7,9-10,15H2,(H,28,29)(H,33,34)
• InChIKey: BSMGLQKAEBGJJM-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 126.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.46
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(oxan-4-ylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid?

The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(oxan-4-ylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid (CID 59276762) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(oxan-4-ylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid.

What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(oxan-4-ylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid?

The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(oxan-4-ylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid is O=C(O)CN(c1ccc2c(ccn2-c2ccc(NC3CCOCC3)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(oxan-4-ylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid?

The InChIKey is BSMGLQKAEBGJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O5S/c26-17-12-18(27)14-21(13-17)38(35,36)32(15-25(33)34)20-1-2-22-16(11-20)5-8-31(22)24-4-3-23(29-30-24)28-19-6-9-37-10-7-19/h1-5,8,11-14,19H,6-7,9-10,15H2,(H,28,29)(H,33,34).

What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(oxan-4-ylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid?

2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(oxan-4-ylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid has a molecular weight of 576.46 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(oxan-4-ylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid is sourced from PubChem (CID 59276762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).