[4-[[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]phenyl]carbamoyl]-3-(sulfomethyl)phenyl]methanesulfonic acid

C48H37N11O13S5 — CID 159674902

IUPAC[4-[[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]phenyl]carbamoyl]-3-(sulfomethyl)phenyl]methanesulfonic acid
SMILESCOS(=O)(=O)c1ccc(Nc2nc(Nc3ccc(S(=O)(=O)OC)cc3)c(/N=N/c3sc(/N=N/c4ccccc4C#N)c(-c4ccc(NC(=O)c5ccc(CS(=O)(=O)O)cc5CS(=O)(=O)O)cc4)c3C#N)c(C)c2C#N)cc1
InChIInChI=1S/C48H37N11O13S5/c1-28-39(24-50)44(52-33-13-17-36(18-14-33)76(67,68)71-2)55-45(53-34-15-19-37(20-16-34)77(69,70)72-3)43(28)57-58-47-40(25-51)42(48(73-47)59-56-41-7-5-4-6-31(41)23-49)30-9-11-35(12-10-30)54-46(60)38-21-8-29(26-74(61,62)63)22-32(38)27-75(64,65)66/h4-22H,26-27H2,1-3H3,(H,54,60)(H2,52,53,55)(H,61,62,63)(H,64,65,66)/b58-57+,59-56+
InChIKeyHZUNMNCOEOIJFQ-JOPVAVKLSA-N
MW1136.22 g/mol
LogP9.75
Rot. Bonds19

About [4-[[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]phenyl]carbamoyl]-3-(sulfomethyl)phenyl]methanesulfonic acid

[4-[[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]phenyl]carbamoyl]-3-(sulfomethyl)phenyl]methanesulfonic acid (PubChem CID 159674902) has the molecular formula C48H37N11O13S5 and a molecular weight of 1136.22 g/mol. Its IUPAC name is [4-[[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]phenyl]carbamoyl]-3-(sulfomethyl)phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[4-[[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]phenyl]carbamoyl]-3-(sulfomethyl)phenyl]methanesulfonic acid
PubChem CID159674902
Molecular FormulaC48H37N11O13S5
Molecular Weight1136.22 g/mol
Exact Mass1135.12
IUPAC Name[4-[[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]phenyl]carbamoyl]-3-(sulfomethyl)phenyl]methanesulfonic acid
SMILESCOS(=O)(=O)c1ccc(Nc2nc(Nc3ccc(S(=O)(=O)OC)cc3)c(/N=N/c3sc(/N=N/c4ccccc4C#N)c(-c4ccc(NC(=O)c5ccc(CS(=O)(=O)O)cc5CS(=O)(=O)O)cc4)c3C#N)c(C)c2C#N)cc1
InChIInChI=1S/C48H37N11O13S5/c1-28-39(24-50)44(52-33-13-17-36(18-14-33)76(67,68)71-2)55-45(53-34-15-19-37(20-16-34)77(69,70)72-3)43(28)57-58-47-40(25-51)42(48(73-47)59-56-41-7-5-4-6-31(41)23-49)30-9-11-35(12-10-30)54-46(60)38-21-8-29(26-74(61,62)63)22-32(38)27-75(64,65)66/h4-22H,26-27H2,1-3H3,(H,54,60)(H2,52,53,55)(H,61,62,63)(H,64,65,66)/b58-57+,59-56+
InChIKeyHZUNMNCOEOIJFQ-JOPVAVKLSA-N
XLogP9.75
TPSA382.34 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001136.22
LogP ≤ 59.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-[[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]phenyl]carbamoyl]-3-(sulfomethyl)phenyl]methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]phenyl]carbamoyl]-3-(sulfomethyl)phenyl]methanesulfonic acid?
The IUPAC name of [4-[[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]phenyl]carbamoyl]-3-(sulfomethyl)phenyl]methanesulfonic acid (CID 159674902) is [4-[[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]phenyl]carbamoyl]-3-(sulfomethyl)phenyl]methanesulfonic acid.
What is the SMILES notation for [4-[[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]phenyl]carbamoyl]-3-(sulfomethyl)phenyl]methanesulfonic acid?
The canonical SMILES for [4-[[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]phenyl]carbamoyl]-3-(sulfomethyl)phenyl]methanesulfonic acid is COS(=O)(=O)c1ccc(Nc2nc(Nc3ccc(S(=O)(=O)OC)cc3)c(/N=N/c3sc(/N=N/c4ccccc4C#N)c(-c4ccc(NC(=O)c5ccc(CS(=O)(=O)O)cc5CS(=O)(=O)O)cc4)c3C#N)c(C)c2C#N)cc1.
What is the InChIKey of [4-[[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]phenyl]carbamoyl]-3-(sulfomethyl)phenyl]methanesulfonic acid?
The InChIKey is HZUNMNCOEOIJFQ-JOPVAVKLSA-N. The full InChI is InChI=1S/C48H37N11O13S5/c1-28-39(24-50)44(52-33-13-17-36(18-14-33)76(67,68)71-2)55-45(53-34-15-19-37(20-16-34)77(69,70)72-3)43(28)57-58-47-40(25-51)42(48(73-47)59-56-41-7-5-4-6-31(41)23-49)30-9-11-35(12-10-30)54-46(60)38-21-8-29(26-74(61,62)63)22-32(38)27-75(64,65)66/h4-22H,26-27H2,1-3H3,(H,54,60)(H2,52,53,55)(H,61,62,63)(H,64,65,66)/b58-57+,59-56+.
What are the key properties of [4-[[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]phenyl]carbamoyl]-3-(sulfomethyl)phenyl]methanesulfonic acid?
[4-[[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]phenyl]carbamoyl]-3-(sulfomethyl)phenyl]methanesulfonic acid has a molecular weight of 1136.22 g/mol, XLogP of 9.75, 19 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]phenyl]carbamoyl]-3-(sulfomethyl)phenyl]methanesulfonic acid is sourced from PubChem (CID 159674902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).