2-(2-chlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-4-carboxamide

C28H25ClN4O3S — CID 4045999

IUPAC2-(2-chlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-4-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1cc(-c2ccccc2Cl)nc2ccccc12
InChIInChI=1S/C28H25ClN4O3S/c29-24-13-5-3-12-22(24)26-18-23(21-11-4-6-14-25(21)32-26)28(34)31-19-9-8-10-20(17-19)37(35,36)33-27-15-2-1-7-16-30-27/h3-6,8-14,17-18H,1-2,7,15-16H2,(H,30,33)(H,31,34)
InChIKeyHSFIJDNIFROEOJ-UHFFFAOYSA-N
MW533.05 g/mol
LogP6.06
Rot. Bonds5

About 2-(2-chlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-4-carboxamide

2-(2-chlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-4-carboxamide (PubChem CID 4045999) has the molecular formula C28H25ClN4O3S and a molecular weight of 533.05 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-4-carboxamide
PubChem CID4045999
Molecular FormulaC28H25ClN4O3S
Molecular Weight533.05 g/mol
Exact Mass532.13
IUPAC Name2-(2-chlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-4-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1cc(-c2ccccc2Cl)nc2ccccc12
InChIInChI=1S/C28H25ClN4O3S/c29-24-13-5-3-12-22(24)26-18-23(21-11-4-6-14-25(21)32-26)28(34)31-19-9-8-10-20(17-19)37(35,36)33-27-15-2-1-7-16-30-27/h3-6,8-14,17-18H,1-2,7,15-16H2,(H,30,33)(H,31,34)
InChIKeyHSFIJDNIFROEOJ-UHFFFAOYSA-N
XLogP6.06
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.05
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-4-carboxamide?
The IUPAC name of 2-(2-chlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-4-carboxamide (CID 4045999) is 2-(2-chlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(2-chlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(2-chlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-4-carboxamide is O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1cc(-c2ccccc2Cl)nc2ccccc12.
What is the InChIKey of 2-(2-chlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-4-carboxamide?
The InChIKey is HSFIJDNIFROEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O3S/c29-24-13-5-3-12-22(24)26-18-23(21-11-4-6-14-25(21)32-26)28(34)31-19-9-8-10-20(17-19)37(35,36)33-27-15-2-1-7-16-30-27/h3-6,8-14,17-18H,1-2,7,15-16H2,(H,30,33)(H,31,34).
What are the key properties of 2-(2-chlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-4-carboxamide?
2-(2-chlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-4-carboxamide has a molecular weight of 533.05 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 4045999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).