N-(2-methylsulfanylphenyl)-6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxamide

C21H21N3O5S2 — CID 55329602

IUPACN-(2-methylsulfanylphenyl)-6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxamide
SMILESCSc1ccccc1NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIInChI=1S/C21H21N3O5S2/c1-30-19-5-3-2-4-18(19)23-21(26)16-13-20(25)22-17-7-6-14(12-15(16)17)31(27,28)24-8-10-29-11-9-24/h2-7,12-13H,8-11H2,1H3,(H,22,25)(H,23,26)
InChIKeyPMLRMKSLTNJEMX-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.52
Rot. Bonds5

About N-(2-methylsulfanylphenyl)-6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxamide

N-(2-methylsulfanylphenyl)-6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 55329602) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxamide
PubChem CID55329602
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC NameN-(2-methylsulfanylphenyl)-6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxamide
SMILESCSc1ccccc1NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIInChI=1S/C21H21N3O5S2/c1-30-19-5-3-2-4-18(19)23-21(26)16-13-20(25)22-17-7-6-14(12-15(16)17)31(27,28)24-8-10-29-11-9-24/h2-7,12-13H,8-11H2,1H3,(H,22,25)(H,23,26)
InChIKeyPMLRMKSLTNJEMX-UHFFFAOYSA-N
XLogP2.52
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-morpholin-4-ylsulfonyl-2-oxo-N-(2-piperidin-1-ylphenyl)-1H-quinoline-4-carboxamide
CID 55329648
N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-oxo-1H-quinoline-4-carboxamide
CID 55329582
N-(6-acetyl-1,3-benzodioxol-5-yl)-6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxamide
CID 55340988
6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxylic acid
CID 2338315
6-morpholin-4-ylsulfonyl-2-oxo-N-(3-pyrrolidin-1-ylphenyl)-1H-quinoline-4-carboxamide
CID 55877985
6-morpholin-4-ylsulfonyl-2-oxo-N-[1-(4-propan-2-ylphenyl)ethyl]-1H-quinoline-4-carboxamide
CID 55335721
N-(5-chloro-2-pyridinyl)-6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxamide
CID 55363513
N-[4-(dimethylamino)-3-methylphenyl]-6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxamide
CID 55672285
N-(2-morpholin-4-yl-5-piperidin-1-ylsulfonylphenyl)-2-oxo-1H-quinoline-4-carboxamide
CID 4869878
6-morpholin-4-ylsulfonyl-2-oxo-N-[4-(2-oxoimidazolidin-1-yl)phenyl]-1H-quinoline-4-carboxamide
CID 55484934
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxamide
CID 55671311
6-morpholin-4-ylsulfonyl-2-oxo-N-(2-oxochromen-6-yl)-1H-quinoline-4-carboxamide
CID 55978558

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxamide?
The IUPAC name of N-(2-methylsulfanylphenyl)-6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxamide (CID 55329602) is N-(2-methylsulfanylphenyl)-6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxamide.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxamide?
The canonical SMILES for N-(2-methylsulfanylphenyl)-6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxamide is CSc1ccccc1NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12.
What is the InChIKey of N-(2-methylsulfanylphenyl)-6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxamide?
The InChIKey is PMLRMKSLTNJEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-30-19-5-3-2-4-18(19)23-21(26)16-13-20(25)22-17-7-6-14(12-15(16)17)31(27,28)24-8-10-29-11-9-24/h2-7,12-13H,8-11H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-(2-methylsulfanylphenyl)-6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxamide?
N-(2-methylsulfanylphenyl)-6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 55329602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).