N-(5-chloro-2,4-disulfamoylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide

C20H19ClN6O5S2 — CID 121168230

IUPACN-(5-chloro-2,4-disulfamoylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
SMILESNS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)C2CN(c3cc(-c4ccccc4)ncn3)C2)cc1Cl
InChIInChI=1S/C20H19ClN6O5S2/c21-14-6-16(18(34(23,31)32)8-17(14)33(22,29)30)26-20(28)13-9-27(10-13)19-7-15(24-11-25-19)12-4-2-1-3-5-12/h1-8,11,13H,9-10H2,(H,26,28)(H2,22,29,30)(H2,23,31,32)
InChIKeyCQFNDARVUMLPRZ-UHFFFAOYSA-N
MW523.00 g/mol
LogP1.17
Rot. Bonds6

About N-(5-chloro-2,4-disulfamoylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide

N-(5-chloro-2,4-disulfamoylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide (PubChem CID 121168230) has the molecular formula C20H19ClN6O5S2 and a molecular weight of 523.00 g/mol. Its IUPAC name is N-(5-chloro-2,4-disulfamoylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-disulfamoylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
PubChem CID121168230
Molecular FormulaC20H19ClN6O5S2
Molecular Weight523.00 g/mol
Exact Mass522.05
IUPAC NameN-(5-chloro-2,4-disulfamoylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
SMILESNS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)C2CN(c3cc(-c4ccccc4)ncn3)C2)cc1Cl
InChIInChI=1S/C20H19ClN6O5S2/c21-14-6-16(18(34(23,31)32)8-17(14)33(22,29)30)26-20(28)13-9-27(10-13)19-7-15(24-11-25-19)12-4-2-1-3-5-12/h1-8,11,13H,9-10H2,(H,26,28)(H2,22,29,30)(H2,23,31,32)
InChIKeyCQFNDARVUMLPRZ-UHFFFAOYSA-N
XLogP1.17
TPSA178.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.00
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-methylsulfanylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121018177
N-tert-butyl-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168055
N-[(2-chlorophenyl)methyl]-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168149
N-(4-bromo-2-methylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168151
N-(4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168086
N-(2,4-dichlorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519285
N-(2,5-dichlorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519275
N-(3-methylsulfanylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168195
N-(4-phenoxyphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168173
N-(5-methyl-1,3-thiazol-2-yl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168252
1-(6-phenylpyrimidin-4-yl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 90518997
N-(5-chloro-2-methoxyphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519286

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-disulfamoylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide?
The IUPAC name of N-(5-chloro-2,4-disulfamoylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide (CID 121168230) is N-(5-chloro-2,4-disulfamoylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide.
What is the SMILES notation for N-(5-chloro-2,4-disulfamoylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide?
The canonical SMILES for N-(5-chloro-2,4-disulfamoylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide is NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)C2CN(c3cc(-c4ccccc4)ncn3)C2)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-disulfamoylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide?
The InChIKey is CQFNDARVUMLPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O5S2/c21-14-6-16(18(34(23,31)32)8-17(14)33(22,29)30)26-20(28)13-9-27(10-13)19-7-15(24-11-25-19)12-4-2-1-3-5-12/h1-8,11,13H,9-10H2,(H,26,28)(H2,22,29,30)(H2,23,31,32).
What are the key properties of N-(5-chloro-2,4-disulfamoylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide?
N-(5-chloro-2,4-disulfamoylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide has a molecular weight of 523.00 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-disulfamoylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide is sourced from PubChem (CID 121168230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).