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

C34H21Cl5F2N6O8S2 — CID 159084022

IUPAC4-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
SMILESO=C(Nc1[nH]c(=O)ncc1F)c1ccc(Cl)cc1.O=C(Nc1nc(=O)n(S(=O)(=O)c2ccc(Cl)cc2)cc1F)c1ccc(Cl)cc1.O=S(=O)(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C17H10Cl2FN3O4S.C11H7ClFN3O2.C6H4Cl2O2S/c18-11-3-1-10(2-4-11)16(24)21-15-14(20)9-23(17(25)22-15)28(26,27)13-7-5-12(19)6-8-13;12-7-3-1-6(2-4-7)10(17)15-9-8(13)5-14-11(18)16-9;7-5-1-3-6(4-2-5)11(8,9)10/h1-9H,(H,21,22,24,25);1-5H,(H2,14,15,16,17,18);1-4H
InChIKeyKBFDBIRTMDMKFU-UHFFFAOYSA-N
MW920.97 g/mol
LogP7.26
Rot. Bonds7

About 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

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 (PubChem CID 159084022) has the molecular formula C34H21Cl5F2N6O8S2 and a molecular weight of 920.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID159084022
Molecular FormulaC34H21Cl5F2N6O8S2
Molecular Weight920.97 g/mol
Exact Mass917.93
IUPAC Name4-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
SMILESO=C(Nc1[nH]c(=O)ncc1F)c1ccc(Cl)cc1.O=C(Nc1nc(=O)n(S(=O)(=O)c2ccc(Cl)cc2)cc1F)c1ccc(Cl)cc1.O=S(=O)(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C17H10Cl2FN3O4S.C11H7ClFN3O2.C6H4Cl2O2S/c18-11-3-1-10(2-4-11)16(24)21-15-14(20)9-23(17(25)22-15)28(26,27)13-7-5-12(19)6-8-13;12-7-3-1-6(2-4-7)10(17)15-9-8(13)5-14-11(18)16-9;7-5-1-3-6(4-2-5)11(8,9)10/h1-9H,(H,21,22,24,25);1-5H,(H2,14,15,16,17,18);1-4H
InChIKeyKBFDBIRTMDMKFU-UHFFFAOYSA-N
XLogP7.26
TPSA207.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.97
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[1-(4-chlorophenyl)sulfonyl-5-fluoro-2-oxopyrimidin-4-yl]-4-methylbenzamide
CID 58138421
N-[1-(4-chlorophenyl)sulfonyl-5-fluoro-2-oxopyrimidin-4-yl]benzamide
CID 58138428
4-chloro-1-N-[1-(4-chlorophenyl)sulfonyl-5-fluoro-2-oxopyrimidin-4-yl]benzene-1,2-dicarboxamide
CID 66973631
4-chloro-N-[1-(4-chlorobenzenesulfonyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl]benzamide
CID 66973638
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1[nH]c(=O)ncc1F)c1ccc(Cl)cc1.O=C(Nc1nc(=O)n(S(=O)(=O)c2ccc(Cl)cc2)cc1F)c1ccc(Cl)cc1.O=S(=O)(Cl)c1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is KBFDBIRTMDMKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2FN3O4S.C11H7ClFN3O2.C6H4Cl2O2S/c18-11-3-1-10(2-4-11)16(24)21-15-14(20)9-23(17(25)22-15)28(26,27)13-7-5-12(19)6-8-13;12-7-3-1-6(2-4-7)10(17)15-9-8(13)5-14-11(18)16-9;7-5-1-3-6(4-2-5)11(8,9)10/h1-9H,(H,21,22,24,25);1-5H,(H2,14,15,16,17,18);1-4H.
What are the key properties of 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?
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 has a molecular weight of 920.97 g/mol, XLogP of 7.26, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159084022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).