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

C28H21ClN6O5S — CID 155516830

IUPACN-[4-[5-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccnc5)cc4Cl)no3)c2)cc1
InChIInChI=1S/C28H21ClN6O5S/c1-17(36)31-20-7-10-23(11-8-20)41(38,39)35-22-6-2-4-18(14-22)28-33-26(34-40-28)24-12-9-21(15-25(24)29)32-27(37)19-5-3-13-30-16-19/h2-16,35H,1H3,(H,31,36)(H,32,37)
InChIKeyMZLHCIDWSQSCHS-UHFFFAOYSA-N
MW589.03 g/mol
LogP5.46
Rot. Bonds8

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

N-[4-[5-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide (PubChem CID 155516830) has the molecular formula C28H21ClN6O5S and a molecular weight of 589.03 g/mol. Its IUPAC name is N-[4-[5-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide
PubChem CID155516830
Molecular FormulaC28H21ClN6O5S
Molecular Weight589.03 g/mol
Exact Mass588.10
IUPAC NameN-[4-[5-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccnc5)cc4Cl)no3)c2)cc1
InChIInChI=1S/C28H21ClN6O5S/c1-17(36)31-20-7-10-23(11-8-20)41(38,39)35-22-6-2-4-18(14-22)28-33-26(34-40-28)24-12-9-21(15-25(24)29)32-27(37)19-5-3-13-30-16-19/h2-16,35H,1H3,(H,31,36)(H,32,37)
InChIKeyMZLHCIDWSQSCHS-UHFFFAOYSA-N
XLogP5.46
TPSA156.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.03
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[5-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide (CID 155516830) is N-[4-[5-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[5-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[5-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide is CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccnc5)cc4Cl)no3)c2)cc1.
What is the InChIKey of N-[4-[5-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide?
The InChIKey is MZLHCIDWSQSCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN6O5S/c1-17(36)31-20-7-10-23(11-8-20)41(38,39)35-22-6-2-4-18(14-22)28-33-26(34-40-28)24-12-9-21(15-25(24)29)32-27(37)19-5-3-13-30-16-19/h2-16,35H,1H3,(H,31,36)(H,32,37).
What are the key properties of N-[4-[5-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide?
N-[4-[5-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide has a molecular weight of 589.03 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide is sourced from PubChem (CID 155516830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).