N-(4,6-dimethoxypyrimidin-2-yl)-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide

C22H25N3O4S — CID 10526510

IUPACN-(4,6-dimethoxypyrimidin-2-yl)-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide
SMILESCOc1cc(OC)nc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2)n1
InChIInChI=1S/C22H25N3O4S/c1-15(2)13-16-9-11-17(12-10-16)18-7-5-6-8-19(18)30(26,27)25-22-23-20(28-3)14-21(24-22)29-4/h5-12,14-15H,13H2,1-4H3,(H,23,24,25)
InChIKeyDMDOZLAWJSQBRQ-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.16
Rot. Bonds8

About N-(4,6-dimethoxypyrimidin-2-yl)-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide

N-(4,6-dimethoxypyrimidin-2-yl)-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide (PubChem CID 10526510) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-(4,6-dimethoxypyrimidin-2-yl)-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4,6-dimethoxypyrimidin-2-yl)-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide
PubChem CID10526510
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-(4,6-dimethoxypyrimidin-2-yl)-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide
SMILESCOc1cc(OC)nc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2)n1
InChIInChI=1S/C22H25N3O4S/c1-15(2)13-16-9-11-17(12-10-16)18-7-5-6-8-19(18)30(26,27)25-22-23-20(28-3)14-21(24-22)29-4/h5-12,14-15H,13H2,1-4H3,(H,23,24,25)
InChIKeyDMDOZLAWJSQBRQ-UHFFFAOYSA-N
XLogP4.16
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 67616919
CID 67867871
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CID 67867885
CID 67867885
CID 70509413
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CID 143109364
CID 143109364
CID 172705060
CID 172705060
CID 57498425
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CID 139082102
CID 139082102

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethoxypyrimidin-2-yl)-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide?
The IUPAC name of N-(4,6-dimethoxypyrimidin-2-yl)-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide (CID 10526510) is N-(4,6-dimethoxypyrimidin-2-yl)-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-(4,6-dimethoxypyrimidin-2-yl)-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-(4,6-dimethoxypyrimidin-2-yl)-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide is COc1cc(OC)nc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2)n1.
What is the InChIKey of N-(4,6-dimethoxypyrimidin-2-yl)-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide?
The InChIKey is DMDOZLAWJSQBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-15(2)13-16-9-11-17(12-10-16)18-7-5-6-8-19(18)30(26,27)25-22-23-20(28-3)14-21(24-22)29-4/h5-12,14-15H,13H2,1-4H3,(H,23,24,25).
What are the key properties of N-(4,6-dimethoxypyrimidin-2-yl)-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide?
N-(4,6-dimethoxypyrimidin-2-yl)-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide has a molecular weight of 427.53 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethoxypyrimidin-2-yl)-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10526510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).