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

C29H24ClN7O5S — CID 155520221

IUPACN-[3-chloro-4-[5-[3-[[4-(ethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
SMILESCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccnc5)cc4Cl)no3)c2)cc1
InChIInChI=1S/C29H24ClN7O5S/c1-2-32-29(39)34-20-8-11-23(12-9-20)43(40,41)37-22-7-3-5-18(15-22)28-35-26(36-42-28)24-13-10-21(16-25(24)30)33-27(38)19-6-4-14-31-17-19/h3-17,37H,2H2,1H3,(H,33,38)(H2,32,34,39)
InChIKeyHRXUYZZVKUAWHR-UHFFFAOYSA-N
MW618.08 g/mol
LogP5.65
Rot. Bonds9

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

N-[3-chloro-4-[5-[3-[[4-(ethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide (PubChem CID 155520221) has the molecular formula C29H24ClN7O5S and a molecular weight of 618.08 g/mol. Its IUPAC name is N-[3-chloro-4-[5-[3-[[4-(ethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[5-[3-[[4-(ethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
PubChem CID155520221
Molecular FormulaC29H24ClN7O5S
Molecular Weight618.08 g/mol
Exact Mass617.12
IUPAC NameN-[3-chloro-4-[5-[3-[[4-(ethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
SMILESCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccnc5)cc4Cl)no3)c2)cc1
InChIInChI=1S/C29H24ClN7O5S/c1-2-32-29(39)34-20-8-11-23(12-9-20)43(40,41)37-22-7-3-5-18(15-22)28-35-26(36-42-28)24-13-10-21(16-25(24)30)33-27(38)19-6-4-14-31-17-19/h3-17,37H,2H2,1H3,(H,33,38)(H2,32,34,39)
InChIKeyHRXUYZZVKUAWHR-UHFFFAOYSA-N
XLogP5.65
TPSA168.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.08
LogP ≤ 55.65
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-(ethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-chloro-4-[5-[3-[[4-(ethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide (CID 155520221) is N-[3-chloro-4-[5-[3-[[4-(ethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[5-[3-[[4-(ethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-chloro-4-[5-[3-[[4-(ethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide is CCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccnc5)cc4Cl)no3)c2)cc1.
What is the InChIKey of N-[3-chloro-4-[5-[3-[[4-(ethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide?
The InChIKey is HRXUYZZVKUAWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN7O5S/c1-2-32-29(39)34-20-8-11-23(12-9-20)43(40,41)37-22-7-3-5-18(15-22)28-35-26(36-42-28)24-13-10-21(16-25(24)30)33-27(38)19-6-4-14-31-17-19/h3-17,37H,2H2,1H3,(H,33,38)(H2,32,34,39).
What are the key properties of N-[3-chloro-4-[5-[3-[[4-(ethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide?
N-[3-chloro-4-[5-[3-[[4-(ethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 618.08 g/mol, XLogP of 5.65, 9 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-(ethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 155520221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).