4-amino-1-(benzenesulfonyl)-5-fluoropyrimidin-2-one;N-[1-(benzenesulfonyl)-5-fluoro-2-oxopyrimidin-4-yl]benzamide;benzoyl chloride;dichloromethane;N,N-diethylethanamine

C41H42Cl3F2N7O8S2 — CID 161405423

IUPAC4-amino-1-(benzenesulfonyl)-5-fluoropyrimidin-2-one;N-[1-(benzenesulfonyl)-5-fluoro-2-oxopyrimidin-4-yl]benzamide;benzoyl chloride;dichloromethane;N,N-diethylethanamine
SMILESCCN(CC)CC.ClCCl.Nc1nc(=O)n(S(=O)(=O)c2ccccc2)cc1F.O=C(Cl)c1ccccc1.O=C(Nc1nc(=O)n(S(=O)(=O)c2ccccc2)cc1F)c1ccccc1
InChIInChI=1S/C17H12FN3O4S.C10H8FN3O3S.C7H5ClO.C6H15N.CH2Cl2/c18-14-11-21(26(24,25)13-9-5-2-6-10-13)17(23)20-15(14)19-16(22)12-7-3-1-4-8-12;11-8-6-14(10(15)13-9(8)12)18(16,17)7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;1-4-7(5-2)6-3;2-1-3/h1-11H,(H,19,20,22,23);1-6H,(H2,12,13,15);1-5H;4-6H2,1-3H3;1H2
InChIKeyVUTWFJNMKGJVAA-UHFFFAOYSA-N
MW969.32 g/mol
LogP6.91
Rot. Bonds10

About 4-amino-1-(benzenesulfonyl)-5-fluoropyrimidin-2-one;N-[1-(benzenesulfonyl)-5-fluoro-2-oxopyrimidin-4-yl]benzamide;benzoyl chloride;dichloromethane;N,N-diethylethanamine

4-amino-1-(benzenesulfonyl)-5-fluoropyrimidin-2-one;N-[1-(benzenesulfonyl)-5-fluoro-2-oxopyrimidin-4-yl]benzamide;benzoyl chloride;dichloromethane;N,N-diethylethanamine (PubChem CID 161405423) has the molecular formula C41H42Cl3F2N7O8S2 and a molecular weight of 969.32 g/mol. Its IUPAC name is 4-amino-1-(benzenesulfonyl)-5-fluoropyrimidin-2-one;N-[1-(benzenesulfonyl)-5-fluoro-2-oxopyrimidin-4-yl]benzamide;benzoyl chloride;dichloromethane;N,N-diethylethanamine.

Molecular Properties

Compound Name4-amino-1-(benzenesulfonyl)-5-fluoropyrimidin-2-one;N-[1-(benzenesulfonyl)-5-fluoro-2-oxopyrimidin-4-yl]benzamide;benzoyl chloride;dichloromethane;N,N-diethylethanamine
PubChem CID161405423
Molecular FormulaC41H42Cl3F2N7O8S2
Molecular Weight969.32 g/mol
Exact Mass967.16
IUPAC Name4-amino-1-(benzenesulfonyl)-5-fluoropyrimidin-2-one;N-[1-(benzenesulfonyl)-5-fluoro-2-oxopyrimidin-4-yl]benzamide;benzoyl chloride;dichloromethane;N,N-diethylethanamine
SMILESCCN(CC)CC.ClCCl.Nc1nc(=O)n(S(=O)(=O)c2ccccc2)cc1F.O=C(Cl)c1ccccc1.O=C(Nc1nc(=O)n(S(=O)(=O)c2ccccc2)cc1F)c1ccccc1
InChIInChI=1S/C17H12FN3O4S.C10H8FN3O3S.C7H5ClO.C6H15N.CH2Cl2/c18-14-11-21(26(24,25)13-9-5-2-6-10-13)17(23)20-15(14)19-16(22)12-7-3-1-4-8-12;11-8-6-14(10(15)13-9(8)12)18(16,17)7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;1-4-7(5-2)6-3;2-1-3/h1-11H,(H,19,20,22,23);1-6H,(H2,12,13,15);1-5H;4-6H2,1-3H3;1H2
InChIKeyVUTWFJNMKGJVAA-UHFFFAOYSA-N
XLogP6.91
TPSA213.49 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.32
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-chlorobenzenesulfonyl chloride;4-chloro-N-[1-(4-chlorophenyl)sulfonyl-5-fluoro-2-oxopyrimidin-4-yl]benzamide;4-chloro-N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)benzamide
CID 159084022

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(benzenesulfonyl)-5-fluoropyrimidin-2-one;N-[1-(benzenesulfonyl)-5-fluoro-2-oxopyrimidin-4-yl]benzamide;benzoyl chloride;dichloromethane;N,N-diethylethanamine?
The IUPAC name of 4-amino-1-(benzenesulfonyl)-5-fluoropyrimidin-2-one;N-[1-(benzenesulfonyl)-5-fluoro-2-oxopyrimidin-4-yl]benzamide;benzoyl chloride;dichloromethane;N,N-diethylethanamine (CID 161405423) is 4-amino-1-(benzenesulfonyl)-5-fluoropyrimidin-2-one;N-[1-(benzenesulfonyl)-5-fluoro-2-oxopyrimidin-4-yl]benzamide;benzoyl chloride;dichloromethane;N,N-diethylethanamine.
What is the SMILES notation for 4-amino-1-(benzenesulfonyl)-5-fluoropyrimidin-2-one;N-[1-(benzenesulfonyl)-5-fluoro-2-oxopyrimidin-4-yl]benzamide;benzoyl chloride;dichloromethane;N,N-diethylethanamine?
The canonical SMILES for 4-amino-1-(benzenesulfonyl)-5-fluoropyrimidin-2-one;N-[1-(benzenesulfonyl)-5-fluoro-2-oxopyrimidin-4-yl]benzamide;benzoyl chloride;dichloromethane;N,N-diethylethanamine is CCN(CC)CC.ClCCl.Nc1nc(=O)n(S(=O)(=O)c2ccccc2)cc1F.O=C(Cl)c1ccccc1.O=C(Nc1nc(=O)n(S(=O)(=O)c2ccccc2)cc1F)c1ccccc1.
What is the InChIKey of 4-amino-1-(benzenesulfonyl)-5-fluoropyrimidin-2-one;N-[1-(benzenesulfonyl)-5-fluoro-2-oxopyrimidin-4-yl]benzamide;benzoyl chloride;dichloromethane;N,N-diethylethanamine?
The InChIKey is VUTWFJNMKGJVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O4S.C10H8FN3O3S.C7H5ClO.C6H15N.CH2Cl2/c18-14-11-21(26(24,25)13-9-5-2-6-10-13)17(23)20-15(14)19-16(22)12-7-3-1-4-8-12;11-8-6-14(10(15)13-9(8)12)18(16,17)7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;1-4-7(5-2)6-3;2-1-3/h1-11H,(H,19,20,22,23);1-6H,(H2,12,13,15);1-5H;4-6H2,1-3H3;1H2.
What are the key properties of 4-amino-1-(benzenesulfonyl)-5-fluoropyrimidin-2-one;N-[1-(benzenesulfonyl)-5-fluoro-2-oxopyrimidin-4-yl]benzamide;benzoyl chloride;dichloromethane;N,N-diethylethanamine?
4-amino-1-(benzenesulfonyl)-5-fluoropyrimidin-2-one;N-[1-(benzenesulfonyl)-5-fluoro-2-oxopyrimidin-4-yl]benzamide;benzoyl chloride;dichloromethane;N,N-diethylethanamine has a molecular weight of 969.32 g/mol, XLogP of 6.91, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(benzenesulfonyl)-5-fluoropyrimidin-2-one;N-[1-(benzenesulfonyl)-5-fluoro-2-oxopyrimidin-4-yl]benzamide;benzoyl chloride;dichloromethane;N,N-diethylethanamine is sourced from PubChem (CID 161405423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).