2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propan-2-ylamino]ethanol

C31H45N7O7S — CID 88954471

IUPAC2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propan-2-ylamino]ethanol
SMILESCOc1cc(S(=O)(=O)CCN(CCO)C(C)C)c(OC)cc1/N=N/c1c(Nc2ccccc2)nc(NCCOCCO)c(N)c1C
InChIInChI=1S/C31H45N7O7S/c1-21(2)38(12-14-39)13-18-46(41,42)27-20-25(43-4)24(19-26(27)44-5)36-37-29-22(3)28(32)30(33-11-16-45-17-15-40)35-31(29)34-23-9-7-6-8-10-23/h6-10,19-21,39-40H,11-18,32H2,1-5H3,(H2,33,34,35)/b37-36+
InChIKeyJOKLOPSMHQFFOB-BSRQYYOTSA-N
MW659.81 g/mol
LogP4.05
Rot. Bonds19

About 2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propan-2-ylamino]ethanol

2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propan-2-ylamino]ethanol (PubChem CID 88954471) has the molecular formula C31H45N7O7S and a molecular weight of 659.81 g/mol. Its IUPAC name is 2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propan-2-ylamino]ethanol.

Molecular Properties

Compound Name2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propan-2-ylamino]ethanol
PubChem CID88954471
Molecular FormulaC31H45N7O7S
Molecular Weight659.81 g/mol
Exact Mass659.31
IUPAC Name2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propan-2-ylamino]ethanol
SMILESCOc1cc(S(=O)(=O)CCN(CCO)C(C)C)c(OC)cc1/N=N/c1c(Nc2ccccc2)nc(NCCOCCO)c(N)c1C
InChIInChI=1S/C31H45N7O7S/c1-21(2)38(12-14-39)13-18-46(41,42)27-20-25(43-4)24(19-26(27)44-5)36-37-29-22(3)28(32)30(33-11-16-45-17-15-40)35-31(29)34-23-9-7-6-8-10-23/h6-10,19-21,39-40H,11-18,32H2,1-5H3,(H2,33,34,35)/b37-36+
InChIKeyJOKLOPSMHQFFOB-BSRQYYOTSA-N
XLogP4.05
TPSA193.22 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.81
LogP ≤ 54.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propan-2-ylamino]ethanol?
The IUPAC name of 2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propan-2-ylamino]ethanol (CID 88954471) is 2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propan-2-ylamino]ethanol.
What is the SMILES notation for 2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propan-2-ylamino]ethanol?
The canonical SMILES for 2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propan-2-ylamino]ethanol is COc1cc(S(=O)(=O)CCN(CCO)C(C)C)c(OC)cc1/N=N/c1c(Nc2ccccc2)nc(NCCOCCO)c(N)c1C.
What is the InChIKey of 2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propan-2-ylamino]ethanol?
The InChIKey is JOKLOPSMHQFFOB-BSRQYYOTSA-N. The full InChI is InChI=1S/C31H45N7O7S/c1-21(2)38(12-14-39)13-18-46(41,42)27-20-25(43-4)24(19-26(27)44-5)36-37-29-22(3)28(32)30(33-11-16-45-17-15-40)35-31(29)34-23-9-7-6-8-10-23/h6-10,19-21,39-40H,11-18,32H2,1-5H3,(H2,33,34,35)/b37-36+.
What are the key properties of 2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propan-2-ylamino]ethanol?
2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propan-2-ylamino]ethanol has a molecular weight of 659.81 g/mol, XLogP of 4.05, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propan-2-ylamino]ethanol is sourced from PubChem (CID 88954471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).