2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-[4-(dimethylamino)cyclohexyl]amino]ethanesulfonic acid

C40H45ClN4O7S — CID 155375104

About 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-[4-(dimethylamino)cyclohexyl]amino]ethanesulfonic acid

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-[4-(dimethylamino)cyclohexyl]amino]ethanesulfonic acid (PubChem CID 155375104) has the molecular formula C40H45ClN4O7S and a molecular weight of 761.34 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-[4-(dimethylamino)cyclohexyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-[4-(dimethylamino)cyclohexyl]amino]ethanesulfonic acid
• PubChem CID: 155375104
• Molecular Formula: C40H45ClN4O7S
• Molecular Weight: 761.34 g/mol
• Exact Mass: 760.27
• IUPAC Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-[4-(dimethylamino)cyclohexyl]amino]ethanesulfonic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(CCS(=O)(=O)O)C3CCC(N(C)C)CC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C40H45ClN4O7S/c1-27-31(5-4-6-35(27)30-7-12-37-40(19-30)50-15-14-49-37)26-52-39-20-38(51-25-29-17-28(21-42)22-43-23-29)32(18-36(39)41)24-45(13-16-53(46,47)48)34-10-8-33(9-11-34)44(2)3/h4-7,12,17-20,22-23,33-34H,8-11,13-16,24-26H2,1-3H3,(H,46,47,48)
• InChIKey: KLOSSUJCOXFXIG-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 134.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.34
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-[4-(dimethylamino)cyclohexyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-[4-(dimethylamino)cyclohexyl]amino]ethanesulfonic acid (CID 155375104) is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-[4-(dimethylamino)cyclohexyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-[4-(dimethylamino)cyclohexyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-[4-(dimethylamino)cyclohexyl]amino]ethanesulfonic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(CCS(=O)(=O)O)C3CCC(N(C)C)CC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-[4-(dimethylamino)cyclohexyl]amino]ethanesulfonic acid?

The InChIKey is KLOSSUJCOXFXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45ClN4O7S/c1-27-31(5-4-6-35(27)30-7-12-37-40(19-30)50-15-14-49-37)26-52-39-20-38(51-25-29-17-28(21-42)22-43-23-29)32(18-36(39)41)24-45(13-16-53(46,47)48)34-10-8-33(9-11-34)44(2)3/h4-7,12,17-20,22-23,33-34H,8-11,13-16,24-26H2,1-3H3,(H,46,47,48).

What are the key properties of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-[4-(dimethylamino)cyclohexyl]amino]ethanesulfonic acid?

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-[4-(dimethylamino)cyclohexyl]amino]ethanesulfonic acid has a molecular weight of 761.34 g/mol, XLogP of 7.07, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-[4-(dimethylamino)cyclohexyl]amino]ethanesulfonic acid is sourced from PubChem (CID 155375104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).