N-[4-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]sulfamoyl]phenyl]acetamide

C18H15BrCl2N4O3S — CID 22206450

IUPACN-[4-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Br)cc1
InChIInChI=1S/C18H15BrCl2N4O3S/c1-11(26)22-13-3-5-14(6-4-13)29(27,28)24-18-15(19)10-25(23-18)9-12-2-7-16(20)17(21)8-12/h2-8,10H,9H2,1H3,(H,22,26)(H,23,24)
InChIKeyATKVUPPKAWGVAG-UHFFFAOYSA-N
MW518.22 g/mol
LogP4.76
Rot. Bonds6

About N-[4-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]sulfamoyl]phenyl]acetamide

N-[4-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]sulfamoyl]phenyl]acetamide (PubChem CID 22206450) has the molecular formula C18H15BrCl2N4O3S and a molecular weight of 518.22 g/mol. Its IUPAC name is N-[4-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]sulfamoyl]phenyl]acetamide
PubChem CID22206450
Molecular FormulaC18H15BrCl2N4O3S
Molecular Weight518.22 g/mol
Exact Mass515.94
IUPAC NameN-[4-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Br)cc1
InChIInChI=1S/C18H15BrCl2N4O3S/c1-11(26)22-13-3-5-14(6-4-13)29(27,28)24-18-15(19)10-25(23-18)9-12-2-7-16(20)17(21)8-12/h2-8,10H,9H2,1H3,(H,22,26)(H,23,24)
InChIKeyATKVUPPKAWGVAG-UHFFFAOYSA-N
XLogP4.76
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.22
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]sulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]sulfamoyl]phenyl]acetamide (CID 22206450) is N-[4-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Br)cc1.
What is the InChIKey of N-[4-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]sulfamoyl]phenyl]acetamide?
The InChIKey is ATKVUPPKAWGVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrCl2N4O3S/c1-11(26)22-13-3-5-14(6-4-13)29(27,28)24-18-15(19)10-25(23-18)9-12-2-7-16(20)17(21)8-12/h2-8,10H,9H2,1H3,(H,22,26)(H,23,24).
What are the key properties of N-[4-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]sulfamoyl]phenyl]acetamide?
N-[4-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]sulfamoyl]phenyl]acetamide has a molecular weight of 518.22 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 22206450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).