N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid

C35H35N5O8S — CID 68555021

IUPACN-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid
SMILESCC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O.COc1ccccc1C(=O)NS(=O)(=O)c1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C18H18N2O5S.C17H17N3O3/c1-25-16-5-3-2-4-15(16)18(22)20-26(23,24)14-10-6-12(7-11-14)17(21)19-13-8-9-13;1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h2-7,10-11,13H,8-9H2,1H3,(H,19,21)(H,20,22);4-9H,1-3H3,(H,21,22)(H,19,20,23)
InChIKeyDJJXIPMRDGOQDS-UHFFFAOYSA-N
MW685.76 g/mol
LogP3.93
Rot. Bonds9

About N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid

N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid (PubChem CID 68555021) has the molecular formula C35H35N5O8S and a molecular weight of 685.76 g/mol. Its IUPAC name is N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid.

Molecular Properties

Compound NameN-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid
PubChem CID68555021
Molecular FormulaC35H35N5O8S
Molecular Weight685.76 g/mol
Exact Mass685.22
IUPAC NameN-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid
SMILESCC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O.COc1ccccc1C(=O)NS(=O)(=O)c1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C18H18N2O5S.C17H17N3O3/c1-25-16-5-3-2-4-15(16)18(22)20-26(23,24)14-10-6-12(7-11-14)17(21)19-13-8-9-13;1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h2-7,10-11,13H,8-9H2,1H3,(H,19,21)(H,20,22);4-9H,1-3H3,(H,21,22)(H,19,20,23)
InChIKeyDJJXIPMRDGOQDS-UHFFFAOYSA-N
XLogP3.93
TPSA193.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.76
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid?
The IUPAC name of N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid (CID 68555021) is N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid.
What is the SMILES notation for N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid?
The canonical SMILES for N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid is CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O.COc1ccccc1C(=O)NS(=O)(=O)c1ccc(C(=O)NC2CC2)cc1.
What is the InChIKey of N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid?
The InChIKey is DJJXIPMRDGOQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S.C17H17N3O3/c1-25-16-5-3-2-4-15(16)18(22)20-26(23,24)14-10-6-12(7-11-14)17(21)19-13-8-9-13;1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h2-7,10-11,13H,8-9H2,1H3,(H,19,21)(H,20,22);4-9H,1-3H3,(H,21,22)(H,19,20,23).
What are the key properties of N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid?
N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid has a molecular weight of 685.76 g/mol, XLogP of 3.93, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 68555021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).