ethane-1,2-disulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide)

C38H42N8O12S6 — CID 155099191

IUPACethane-1,2-disulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide)
SMILESCc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O.Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O.O=S(=O)(O)CCS(=O)(=O)O
InChIInChI=1S/2C18H18N4O3S2.C2H6O6S2/c2*1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15;3-9(4,5)1-2-10(6,7)8/h2*3-10H,11H2,1-2H3,(H2,19,24,25);1-2H2,(H,3,4,5)(H,6,7,8)
InChIKeyQIJVYUBCIFFEKY-UHFFFAOYSA-N
MW995.20 g/mol
LogP3.49
Rot. Bonds13

About ethane-1,2-disulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide)

ethane-1,2-disulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide) (PubChem CID 155099191) has the molecular formula C38H42N8O12S6 and a molecular weight of 995.20 g/mol. Its IUPAC name is ethane-1,2-disulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide).

Molecular Properties

Compound Nameethane-1,2-disulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide)
PubChem CID155099191
Molecular FormulaC38H42N8O12S6
Molecular Weight995.20 g/mol
Exact Mass994.12
IUPAC Nameethane-1,2-disulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide)
SMILESCc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O.Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O.O=S(=O)(O)CCS(=O)(=O)O
InChIInChI=1S/2C18H18N4O3S2.C2H6O6S2/c2*1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15;3-9(4,5)1-2-10(6,7)8/h2*3-10H,11H2,1-2H3,(H2,19,24,25);1-2H2,(H,3,4,5)(H,6,7,8)
InChIKeyQIJVYUBCIFFEKY-UHFFFAOYSA-N
XLogP3.49
TPSA321.24 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.20
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-disulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide)?
The IUPAC name of ethane-1,2-disulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide) (CID 155099191) is ethane-1,2-disulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide).
What is the SMILES notation for ethane-1,2-disulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide)?
The canonical SMILES for ethane-1,2-disulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide) is Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O.Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O.O=S(=O)(O)CCS(=O)(=O)O.
What is the InChIKey of ethane-1,2-disulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide)?
The InChIKey is QIJVYUBCIFFEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H18N4O3S2.C2H6O6S2/c2*1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15;3-9(4,5)1-2-10(6,7)8/h2*3-10H,11H2,1-2H3,(H2,19,24,25);1-2H2,(H,3,4,5)(H,6,7,8).
What are the key properties of ethane-1,2-disulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide)?
ethane-1,2-disulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide) has a molecular weight of 995.20 g/mol, XLogP of 3.49, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-disulfonic acid;bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide) is sourced from PubChem (CID 155099191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).