benzenesulfonamide;1-[4-(benzenesulfonamido)-2-pyridinyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea;1-(4-bromo-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea

C44H45BrN16O6S2 — CID 159284055

IUPACbenzenesulfonamide;1-[4-(benzenesulfonamido)-2-pyridinyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea;1-(4-bromo-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)Nc2cc(Br)ccn2)n1.CC(C)n1cnnc1-c1cccc(NC(=O)Nc2cc(NS(=O)(=O)c3ccccc3)ccn2)n1.NS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H22N8O3S.C16H16BrN7O.C6H7NO2S/c1-15(2)30-14-24-28-21(30)18-9-6-10-19(25-18)26-22(31)27-20-13-16(11-12-23-20)29-34(32,33)17-7-4-3-5-8-17;1-10(2)24-9-19-23-15(24)12-4-3-5-13(20-12)21-16(25)22-14-8-11(17)6-7-18-14;7-10(8,9)6-4-2-1-3-5-6/h3-15H,1-2H3,(H3,23,25,26,27,29,31);3-10H,1-2H3,(H2,18,20,21,22,25);1-5H,(H2,7,8,9)
InChIKeyKZGZPKRGRAFUEH-UHFFFAOYSA-N
MW1037.99 g/mol
LogP7.82
Rot. Bonds12

About benzenesulfonamide;1-[4-(benzenesulfonamido)-2-pyridinyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea;1-(4-bromo-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea

benzenesulfonamide;1-[4-(benzenesulfonamido)-2-pyridinyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea;1-(4-bromo-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea (PubChem CID 159284055) has the molecular formula C44H45BrN16O6S2 and a molecular weight of 1037.99 g/mol. Its IUPAC name is benzenesulfonamide;1-[4-(benzenesulfonamido)-2-pyridinyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea;1-(4-bromo-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea.

Molecular Properties

Compound Namebenzenesulfonamide;1-[4-(benzenesulfonamido)-2-pyridinyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea;1-(4-bromo-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea
PubChem CID159284055
Molecular FormulaC44H45BrN16O6S2
Molecular Weight1037.99 g/mol
Exact Mass1036.23
IUPAC Namebenzenesulfonamide;1-[4-(benzenesulfonamido)-2-pyridinyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea;1-(4-bromo-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)Nc2cc(Br)ccn2)n1.CC(C)n1cnnc1-c1cccc(NC(=O)Nc2cc(NS(=O)(=O)c3ccccc3)ccn2)n1.NS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H22N8O3S.C16H16BrN7O.C6H7NO2S/c1-15(2)30-14-24-28-21(30)18-9-6-10-19(25-18)26-22(31)27-20-13-16(11-12-23-20)29-34(32,33)17-7-4-3-5-8-17;1-10(2)24-9-19-23-15(24)12-4-3-5-13(20-12)21-16(25)22-14-8-11(17)6-7-18-14;7-10(8,9)6-4-2-1-3-5-6/h3-15H,1-2H3,(H3,23,25,26,27,29,31);3-10H,1-2H3,(H2,18,20,21,22,25);1-5H,(H2,7,8,9)
InChIKeyKZGZPKRGRAFUEH-UHFFFAOYSA-N
XLogP7.82
TPSA301.57 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001037.99
LogP ≤ 57.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze benzenesulfonamide;1-[4-(benzenesulfonamido)-2-pyridinyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea;1-(4-bromo-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[4-(Benzenesulfonamido)-2-pyridinyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea
CID 155230963
1-[3-(Benzenesulfonamido)-2-pyridinyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea
CID 155230964
1-[4-(Phenylsulfamoyl)-2-pyridinyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea
CID 155230974
1-Bromo-4-methylsulfonylbenzene;1-(4-methylsulfonylphenyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one;1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
CID 167643153

Frequently Asked Questions

What is the IUPAC name of benzenesulfonamide;1-[4-(benzenesulfonamido)-2-pyridinyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea;1-(4-bromo-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea?
The IUPAC name of benzenesulfonamide;1-[4-(benzenesulfonamido)-2-pyridinyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea;1-(4-bromo-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea (CID 159284055) is benzenesulfonamide;1-[4-(benzenesulfonamido)-2-pyridinyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea;1-(4-bromo-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea.
What is the SMILES notation for benzenesulfonamide;1-[4-(benzenesulfonamido)-2-pyridinyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea;1-(4-bromo-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea?
The canonical SMILES for benzenesulfonamide;1-[4-(benzenesulfonamido)-2-pyridinyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea;1-(4-bromo-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea is CC(C)n1cnnc1-c1cccc(NC(=O)Nc2cc(Br)ccn2)n1.CC(C)n1cnnc1-c1cccc(NC(=O)Nc2cc(NS(=O)(=O)c3ccccc3)ccn2)n1.NS(=O)(=O)c1ccccc1.
What is the InChIKey of benzenesulfonamide;1-[4-(benzenesulfonamido)-2-pyridinyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea;1-(4-bromo-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea?
The InChIKey is KZGZPKRGRAFUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O3S.C16H16BrN7O.C6H7NO2S/c1-15(2)30-14-24-28-21(30)18-9-6-10-19(25-18)26-22(31)27-20-13-16(11-12-23-20)29-34(32,33)17-7-4-3-5-8-17;1-10(2)24-9-19-23-15(24)12-4-3-5-13(20-12)21-16(25)22-14-8-11(17)6-7-18-14;7-10(8,9)6-4-2-1-3-5-6/h3-15H,1-2H3,(H3,23,25,26,27,29,31);3-10H,1-2H3,(H2,18,20,21,22,25);1-5H,(H2,7,8,9).
What are the key properties of benzenesulfonamide;1-[4-(benzenesulfonamido)-2-pyridinyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea;1-(4-bromo-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea?
benzenesulfonamide;1-[4-(benzenesulfonamido)-2-pyridinyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea;1-(4-bromo-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea has a molecular weight of 1037.99 g/mol, XLogP of 7.82, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonamide;1-[4-(benzenesulfonamido)-2-pyridinyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea;1-(4-bromo-2-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea is sourced from PubChem (CID 159284055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).