N-[(4-phenoxathiin-4-ylsulfonylphenyl)methyl]imidazo[1,2-a]pyrimidine-6-carboxamide

C26H18N4O4S2 — CID 66613723

IUPACN-[(4-phenoxathiin-4-ylsulfonylphenyl)methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2cccc3c2Oc2ccccc2S3)cc1)c1cnc2nccn2c1
InChIInChI=1S/C26H18N4O4S2/c31-25(18-15-29-26-27-12-13-30(26)16-18)28-14-17-8-10-19(11-9-17)36(32,33)23-7-3-6-22-24(23)34-20-4-1-2-5-21(20)35-22/h1-13,15-16H,14H2,(H,28,31)
InChIKeyGGYILUYYJWTMBQ-UHFFFAOYSA-N
MW514.59 g/mol
LogP4.75
Rot. Bonds5

About N-[(4-phenoxathiin-4-ylsulfonylphenyl)methyl]imidazo[1,2-a]pyrimidine-6-carboxamide

N-[(4-phenoxathiin-4-ylsulfonylphenyl)methyl]imidazo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 66613723) has the molecular formula C26H18N4O4S2 and a molecular weight of 514.59 g/mol. Its IUPAC name is N-[(4-phenoxathiin-4-ylsulfonylphenyl)methyl]imidazo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(4-phenoxathiin-4-ylsulfonylphenyl)methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
PubChem CID66613723
Molecular FormulaC26H18N4O4S2
Molecular Weight514.59 g/mol
Exact Mass514.08
IUPAC NameN-[(4-phenoxathiin-4-ylsulfonylphenyl)methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2cccc3c2Oc2ccccc2S3)cc1)c1cnc2nccn2c1
InChIInChI=1S/C26H18N4O4S2/c31-25(18-15-29-26-27-12-13-30(26)16-18)28-14-17-8-10-19(11-9-17)36(32,33)23-7-3-6-22-24(23)34-20-4-1-2-5-21(20)35-22/h1-13,15-16H,14H2,(H,28,31)
InChIKeyGGYILUYYJWTMBQ-UHFFFAOYSA-N
XLogP4.75
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-naphthalen-1-ylsulfonylphenyl)methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 56943499
N-[[4-(benzenesulfonyl)phenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 71818455
N-[[4-(4-chloro-2-ethoxyphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 66609027
N-[[4-[3-(2-methylpropylcarbamoyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 66610648
N-[[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 66613859
N-[[4-(4-fluoro-3-methylphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 90012908
N-[[4-(2-chlorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 90012691
N-[[4-[2-(ethoxymethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(1-methylindazol-4-yl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 66614761
N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 66609844
N-[[4-(4-fluoro-3-methoxyphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 66613617
N-[(4-piperazin-1-ylsulfonylphenyl)methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 56943343
N-[[4-(4-ethoxyphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-[4-(2-methylpropoxy)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 90013144

Frequently Asked Questions

What is the IUPAC name of N-[(4-phenoxathiin-4-ylsulfonylphenyl)methyl]imidazo[1,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[(4-phenoxathiin-4-ylsulfonylphenyl)methyl]imidazo[1,2-a]pyrimidine-6-carboxamide (CID 66613723) is N-[(4-phenoxathiin-4-ylsulfonylphenyl)methyl]imidazo[1,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(4-phenoxathiin-4-ylsulfonylphenyl)methyl]imidazo[1,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(4-phenoxathiin-4-ylsulfonylphenyl)methyl]imidazo[1,2-a]pyrimidine-6-carboxamide is O=C(NCc1ccc(S(=O)(=O)c2cccc3c2Oc2ccccc2S3)cc1)c1cnc2nccn2c1.
What is the InChIKey of N-[(4-phenoxathiin-4-ylsulfonylphenyl)methyl]imidazo[1,2-a]pyrimidine-6-carboxamide?
The InChIKey is GGYILUYYJWTMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O4S2/c31-25(18-15-29-26-27-12-13-30(26)16-18)28-14-17-8-10-19(11-9-17)36(32,33)23-7-3-6-22-24(23)34-20-4-1-2-5-21(20)35-22/h1-13,15-16H,14H2,(H,28,31).
What are the key properties of N-[(4-phenoxathiin-4-ylsulfonylphenyl)methyl]imidazo[1,2-a]pyrimidine-6-carboxamide?
N-[(4-phenoxathiin-4-ylsulfonylphenyl)methyl]imidazo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 514.59 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenoxathiin-4-ylsulfonylphenyl)methyl]imidazo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 66613723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).