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

C28H22ClN7O5S — CID 155563218

IUPACN-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
SMILESCS(=O)(=O)Nc1ccc(NC(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccnc5)cc4Cl)no3)c2)cc1
InChIInChI=1S/C28H22ClN7O5S/c1-42(39,40)36-20-9-7-19(8-10-20)32-28(38)33-21-6-2-4-17(14-21)27-34-25(35-41-27)23-12-11-22(15-24(23)29)31-26(37)18-5-3-13-30-16-18/h2-16,36H,1H3,(H,31,37)(H2,32,33,38)
InChIKeyKRKHAWZQENEMBV-UHFFFAOYSA-N
MW604.05 g/mol
LogP5.72
Rot. Bonds8

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

N-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide (PubChem CID 155563218) has the molecular formula C28H22ClN7O5S and a molecular weight of 604.05 g/mol. Its IUPAC name is N-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
PubChem CID155563218
Molecular FormulaC28H22ClN7O5S
Molecular Weight604.05 g/mol
Exact Mass603.11
IUPAC NameN-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
SMILESCS(=O)(=O)Nc1ccc(NC(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccnc5)cc4Cl)no3)c2)cc1
InChIInChI=1S/C28H22ClN7O5S/c1-42(39,40)36-20-9-7-19(8-10-20)32-28(38)33-21-6-2-4-17(14-21)27-34-25(35-41-27)23-12-11-22(15-24(23)29)31-26(37)18-5-3-13-30-16-18/h2-16,36H,1H3,(H,31,37)(H2,32,33,38)
InChIKeyKRKHAWZQENEMBV-UHFFFAOYSA-N
XLogP5.72
TPSA168.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.05
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide (CID 155563218) is N-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide is CS(=O)(=O)Nc1ccc(NC(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccnc5)cc4Cl)no3)c2)cc1.
What is the InChIKey of N-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide?
The InChIKey is KRKHAWZQENEMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN7O5S/c1-42(39,40)36-20-9-7-19(8-10-20)32-28(38)33-21-6-2-4-17(14-21)27-34-25(35-41-27)23-12-11-22(15-24(23)29)31-26(37)18-5-3-13-30-16-18/h2-16,36H,1H3,(H,31,37)(H2,32,33,38).
What are the key properties of N-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide?
N-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 604.05 g/mol, XLogP of 5.72, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 155563218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).