4-(benzylamino)-N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]benzenesulfonamide

C27H26N4O4S — CID 5107795

IUPAC4-(benzylamino)-N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]benzenesulfonamide
SMILESCOc1ccc(C=Cc2ccnc(NS(=O)(=O)c3ccc(NCc4ccccc4)cc3)n2)cc1OC
InChIInChI=1S/C27H26N4O4S/c1-34-25-15-9-20(18-26(25)35-2)8-10-23-16-17-28-27(30-23)31-36(32,33)24-13-11-22(12-14-24)29-19-21-6-4-3-5-7-21/h3-18,29H,19H2,1-2H3,(H,28,30,31)
InChIKeySURVJBLJEQLLLA-UHFFFAOYSA-N
MW502.60 g/mol
LogP5.08
Rot. Bonds10

About 4-(benzylamino)-N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]benzenesulfonamide

4-(benzylamino)-N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]benzenesulfonamide (PubChem CID 5107795) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is 4-(benzylamino)-N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-(benzylamino)-N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]benzenesulfonamide
PubChem CID5107795
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC Name4-(benzylamino)-N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]benzenesulfonamide
SMILESCOc1ccc(C=Cc2ccnc(NS(=O)(=O)c3ccc(NCc4ccccc4)cc3)n2)cc1OC
InChIInChI=1S/C27H26N4O4S/c1-34-25-15-9-20(18-26(25)35-2)8-10-23-16-17-28-27(30-23)31-36(32,33)24-13-11-22(12-14-24)29-19-21-6-4-3-5-7-21/h3-18,29H,19H2,1-2H3,(H,28,30,31)
InChIKeySURVJBLJEQLLLA-UHFFFAOYSA-N
XLogP5.08
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[4-[2-(4-methoxyphenyl)ethenyl]pyrimidin-2-yl]sulfamoyl]phenyl]-2-methylpropanamide
CID 71950843
N-[4-(benzylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4045248
4-(benzylamino)-N-pyridin-2-ylbenzenesulfonamide
CID 67330648
N-[4-[[4-[(Z)-2-(4-chlorophenyl)ethenyl]pyrimidin-2-yl]sulfamoyl]phenyl]benzamide
CID 92913526
N-[4-[[4-[2-(2-fluorophenyl)ethenyl]pyrimidin-2-yl]sulfamoyl]phenyl]acetamide
CID 2901378
1-N-benzyl-4-N-(6,7-dimethoxyquinazolin-2-yl)benzene-1,4-diamine
CID 67698095
3,4-dimethoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 1084470
N-(3-methoxy-4-phenylmethoxyphenyl)benzenesulfonamide
CID 71390494
4-methoxy-3-methyl-N-[5-(pyridin-4-ylmethylamino)-2-pyridinyl]benzenesulfonamide
CID 113027950
3-(3,4-dimethoxyphenyl)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 3095035
1-methoxy-4-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-phenylmethoxybenzene
CID 54382192
(E)-2-(3,4-dimethoxyphenyl)-N-phenylethenesulfonamide
CID 1487582

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of 4-(benzylamino)-N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]benzenesulfonamide (CID 5107795) is 4-(benzylamino)-N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-(benzylamino)-N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-(benzylamino)-N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]benzenesulfonamide is COc1ccc(C=Cc2ccnc(NS(=O)(=O)c3ccc(NCc4ccccc4)cc3)n2)cc1OC.
What is the InChIKey of 4-(benzylamino)-N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]benzenesulfonamide?
The InChIKey is SURVJBLJEQLLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-34-25-15-9-20(18-26(25)35-2)8-10-23-16-17-28-27(30-23)31-36(32,33)24-13-11-22(12-14-24)29-19-21-6-4-3-5-7-21/h3-18,29H,19H2,1-2H3,(H,28,30,31).
What are the key properties of 4-(benzylamino)-N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]benzenesulfonamide?
4-(benzylamino)-N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]benzenesulfonamide has a molecular weight of 502.60 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 5107795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).