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

C22H22N4O3S — CID 2502847

IUPACN-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccc2ccccc2n1
InChIInChI=1S/C22H22N4O3S/c27-22(20-14-9-16-6-3-4-7-19(16)25-20)24-17-10-12-18(13-11-17)30(28,29)26-21-8-2-1-5-15-23-21/h3-4,6-7,9-14H,1-2,5,8,15H2,(H,23,26)(H,24,27)
InChIKeyCIOSALRWLKPIAW-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.74
Rot. Bonds4

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

N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-2-carboxamide (PubChem CID 2502847) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-2-carboxamide
PubChem CID2502847
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccc2ccccc2n1
InChIInChI=1S/C22H22N4O3S/c27-22(20-14-9-16-6-3-4-7-19(16)25-20)24-17-10-12-18(13-11-17)30(28,29)26-21-8-2-1-5-15-23-21/h3-4,6-7,9-14H,1-2,5,8,15H2,(H,23,26)(H,24,27)
InChIKeyCIOSALRWLKPIAW-UHFFFAOYSA-N
XLogP3.74
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-2-carboxamide?
The IUPAC name of N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-2-carboxamide (CID 2502847) is N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-2-carboxamide?
The canonical SMILES for N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-2-carboxamide is O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccc2ccccc2n1.
What is the InChIKey of N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-2-carboxamide?
The InChIKey is CIOSALRWLKPIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c27-22(20-14-9-16-6-3-4-7-19(16)25-20)24-17-10-12-18(13-11-17)30(28,29)26-21-8-2-1-5-15-23-21/h3-4,6-7,9-14H,1-2,5,8,15H2,(H,23,26)(H,24,27).
What are the key properties of N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-2-carboxamide?
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-2-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-2-carboxamide is sourced from PubChem (CID 2502847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).