5-[[1-(8-hydroxyquinolin-7-yl)-2-methylpropyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride

C18H18FN3O4S — CID 146475007

IUPAC5-[[1-(8-hydroxyquinolin-7-yl)-2-methylpropyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride
SMILESCC(C)C(NC(=O)c1cc(S(=O)(=O)F)c[nH]1)c1ccc2cccnc2c1O
InChIInChI=1S/C18H18FN3O4S/c1-10(2)15(13-6-5-11-4-3-7-20-16(11)17(13)23)22-18(24)14-8-12(9-21-14)27(19,25)26/h3-10,15,21,23H,1-2H3,(H,22,24)
InChIKeyMWXZBJHZFUSZHI-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.05
Rot. Bonds5

About 5-[[1-(8-hydroxyquinolin-7-yl)-2-methylpropyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride

5-[[1-(8-hydroxyquinolin-7-yl)-2-methylpropyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride (PubChem CID 146475007) has the molecular formula C18H18FN3O4S and a molecular weight of 391.42 g/mol. Its IUPAC name is 5-[[1-(8-hydroxyquinolin-7-yl)-2-methylpropyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride.

Molecular Properties

Compound Name5-[[1-(8-hydroxyquinolin-7-yl)-2-methylpropyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride
PubChem CID146475007
Molecular FormulaC18H18FN3O4S
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC Name5-[[1-(8-hydroxyquinolin-7-yl)-2-methylpropyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride
SMILESCC(C)C(NC(=O)c1cc(S(=O)(=O)F)c[nH]1)c1ccc2cccnc2c1O
InChIInChI=1S/C18H18FN3O4S/c1-10(2)15(13-6-5-11-4-3-7-20-16(11)17(13)23)22-18(24)14-8-12(9-21-14)27(19,25)26/h3-10,15,21,23H,1-2H3,(H,22,24)
InChIKeyMWXZBJHZFUSZHI-UHFFFAOYSA-N
XLogP3.05
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(8-hydroxyquinolin-7-yl)-2-methylpropyl]-2-oxo-3H-1,3-oxazole-4-carboxamide
CID 146475027
(E)-3-amino-N-[1-(8-hydroxyquinolin-7-yl)-2-methylpropyl]-2-methanimidoylprop-2-enamide
CID 146475061
N-[(4-fluorophenyl)-(8-hydroxyquinolin-7-yl)methyl]acetamide
CID 2872181
4-pyrrolidin-1-ylsulfonyl-N-quinolin-8-yl-1H-pyrrole-2-carboxamide
CID 9451230
(8-hydroxyquinolin-7-yl)methanediol
CID 145367917
4-fluoro-N-[(8-hydroxyquinolin-7-yl)-phenylmethyl]benzamide
CID 146474891
N-[(R)-(2,4-dichlorophenyl)-(8-hydroxyquinolin-7-yl)methyl]-2-methylpropanamide
CID 1129397
3-ethynyl-5-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzenesulfonyl fluoride
CID 146474846
5-[[1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride
CID 166407207
4-[(2-fluorophenyl)sulfamoyl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-1H-pyrrole-2-carboxamide
CID 51950892
N-[(8-hydroxyquinolin-7-yl)-phenylmethyl]quinoline-3-carboxamide
CID 146474860
N-[(S)-(8-hydroxyquinolin-7-yl)-naphthalen-2-ylmethyl]benzamide
CID 2173643

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(8-hydroxyquinolin-7-yl)-2-methylpropyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride?
The IUPAC name of 5-[[1-(8-hydroxyquinolin-7-yl)-2-methylpropyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride (CID 146475007) is 5-[[1-(8-hydroxyquinolin-7-yl)-2-methylpropyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride.
What is the SMILES notation for 5-[[1-(8-hydroxyquinolin-7-yl)-2-methylpropyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride?
The canonical SMILES for 5-[[1-(8-hydroxyquinolin-7-yl)-2-methylpropyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride is CC(C)C(NC(=O)c1cc(S(=O)(=O)F)c[nH]1)c1ccc2cccnc2c1O.
What is the InChIKey of 5-[[1-(8-hydroxyquinolin-7-yl)-2-methylpropyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride?
The InChIKey is MWXZBJHZFUSZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4S/c1-10(2)15(13-6-5-11-4-3-7-20-16(11)17(13)23)22-18(24)14-8-12(9-21-14)27(19,25)26/h3-10,15,21,23H,1-2H3,(H,22,24).
What are the key properties of 5-[[1-(8-hydroxyquinolin-7-yl)-2-methylpropyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride?
5-[[1-(8-hydroxyquinolin-7-yl)-2-methylpropyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride has a molecular weight of 391.42 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(8-hydroxyquinolin-7-yl)-2-methylpropyl]carbamoyl]-1H-pyrrole-3-sulfonyl fluoride is sourced from PubChem (CID 146475007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).