N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(pyrimidin-4-ylamino)methyl]phenyl]benzenesulfonamide

C25H22N6O4S — CID 10973161

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(pyrimidin-4-ylamino)methyl]phenyl]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CNc2ccncn2)c1C
InChIInChI=1S/C25H22N6O4S/c1-16-17(2)30-35-24(16)31-36(32,33)22-6-4-3-5-21(22)20-8-7-18(25-27-11-12-34-25)13-19(20)14-28-23-9-10-26-15-29-23/h3-13,15,31H,14H2,1-2H3,(H,26,28,29)
InChIKeyVHHUBYWYNJXLPT-UHFFFAOYSA-N
MW502.56 g/mol
LogP4.82
Rot. Bonds8

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(pyrimidin-4-ylamino)methyl]phenyl]benzenesulfonamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(pyrimidin-4-ylamino)methyl]phenyl]benzenesulfonamide (PubChem CID 10973161) has the molecular formula C25H22N6O4S and a molecular weight of 502.56 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(pyrimidin-4-ylamino)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(pyrimidin-4-ylamino)methyl]phenyl]benzenesulfonamide
PubChem CID10973161
Molecular FormulaC25H22N6O4S
Molecular Weight502.56 g/mol
Exact Mass502.14
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(pyrimidin-4-ylamino)methyl]phenyl]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CNc2ccncn2)c1C
InChIInChI=1S/C25H22N6O4S/c1-16-17(2)30-35-24(16)31-36(32,33)22-6-4-3-5-21(22)20-8-7-18(25-27-11-12-34-25)13-19(20)14-28-23-9-10-26-15-29-23/h3-13,15,31H,14H2,1-2H3,(H,26,28,29)
InChIKeyVHHUBYWYNJXLPT-UHFFFAOYSA-N
XLogP4.82
TPSA136.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Edonentan
CID 156690
Bms-193884
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N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-[(3,3-dimethyl-2-oxopyrrolidin-1-yl)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide
CID 9958321
N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N,3,3-trimethylbutanamide
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N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N-propan-2-ylacetamide
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N-tert-Butyl-2-[2''-(3,4-dimethyl-isoxazol-5-ylsulfamoyl)-4-oxazol-2-yl-biphenyl-2-yl]-acetamide
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N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(N-methylanilino)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide
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N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(4,4-dimethyl-2-oxopyrrolidin-1-yl)methyl]-4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide
CID 10918368
N-Cyclopropyl-N-[2''-(3,4-dimethyl-isoxazol-5-ylsulfamoyl)-4-oxazol-2-yl-biphenyl-2-ylmethyl]-isobutyramide
CID 10929533
3,5-dichloro-N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N-methylbenzamide
CID 10941084
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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(pyrimidin-4-ylamino)methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(pyrimidin-4-ylamino)methyl]phenyl]benzenesulfonamide (CID 10973161) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(pyrimidin-4-ylamino)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(pyrimidin-4-ylamino)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(pyrimidin-4-ylamino)methyl]phenyl]benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CNc2ccncn2)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(pyrimidin-4-ylamino)methyl]phenyl]benzenesulfonamide?
The InChIKey is VHHUBYWYNJXLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O4S/c1-16-17(2)30-35-24(16)31-36(32,33)22-6-4-3-5-21(22)20-8-7-18(25-27-11-12-34-25)13-19(20)14-28-23-9-10-26-15-29-23/h3-13,15,31H,14H2,1-2H3,(H,26,28,29).
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(pyrimidin-4-ylamino)methyl]phenyl]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(pyrimidin-4-ylamino)methyl]phenyl]benzenesulfonamide has a molecular weight of 502.56 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(pyrimidin-4-ylamino)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 10973161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).