N-[4-[5-[3-[[3-bromo-4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide

C28H21BrClN7O5S — CID 155543119

IUPACN-[4-[5-[3-[[3-bromo-4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide
SMILESCS(=O)(=O)Nc1ccc(NC(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccnc5)cc4Cl)no3)c2)cc1Br
InChIInChI=1S/C28H21BrClN7O5S/c1-43(40,41)37-24-10-8-19(13-22(24)29)34-28(39)33-18-6-2-4-16(12-18)27-35-25(36-42-27)21-9-7-20(14-23(21)30)32-26(38)17-5-3-11-31-15-17/h2-15,37H,1H3,(H,32,38)(H2,33,34,39)
InChIKeyYGJVIFSWHRQPLO-UHFFFAOYSA-N
MW682.94 g/mol
LogP6.48
Rot. Bonds8

About N-[4-[5-[3-[[3-bromo-4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide

N-[4-[5-[3-[[3-bromo-4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide (PubChem CID 155543119) has the molecular formula C28H21BrClN7O5S and a molecular weight of 682.94 g/mol. Its IUPAC name is N-[4-[5-[3-[[3-bromo-4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[3-[[3-bromo-4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide
PubChem CID155543119
Molecular FormulaC28H21BrClN7O5S
Molecular Weight682.94 g/mol
Exact Mass681.02
IUPAC NameN-[4-[5-[3-[[3-bromo-4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide
SMILESCS(=O)(=O)Nc1ccc(NC(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccnc5)cc4Cl)no3)c2)cc1Br
InChIInChI=1S/C28H21BrClN7O5S/c1-43(40,41)37-24-10-8-19(13-22(24)29)34-28(39)33-18-6-2-4-16(12-18)27-35-25(36-42-27)21-9-7-20(14-23(21)30)32-26(38)17-5-3-11-31-15-17/h2-15,37H,1H3,(H,32,38)(H2,33,34,39)
InChIKeyYGJVIFSWHRQPLO-UHFFFAOYSA-N
XLogP6.48
TPSA168.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.94
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[4-[5-[3-[[3-bromo-4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[3-[[3-bromo-4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[5-[3-[[3-bromo-4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide (CID 155543119) is N-[4-[5-[3-[[3-bromo-4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[5-[3-[[3-bromo-4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[5-[3-[[3-bromo-4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide is CS(=O)(=O)Nc1ccc(NC(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccnc5)cc4Cl)no3)c2)cc1Br.
What is the InChIKey of N-[4-[5-[3-[[3-bromo-4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide?
The InChIKey is YGJVIFSWHRQPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrClN7O5S/c1-43(40,41)37-24-10-8-19(13-22(24)29)34-28(39)33-18-6-2-4-16(12-18)27-35-25(36-42-27)21-9-7-20(14-23(21)30)32-26(38)17-5-3-11-31-15-17/h2-15,37H,1H3,(H,32,38)(H2,33,34,39).
What are the key properties of N-[4-[5-[3-[[3-bromo-4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide?
N-[4-[5-[3-[[3-bromo-4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide has a molecular weight of 682.94 g/mol, XLogP of 6.48, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[3-[[3-bromo-4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide is sourced from PubChem (CID 155543119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).