3,4-dimethoxybenzenesulfonyl chloride;N-[(3,4-dimethoxyphenyl)methyl]-5-phenylpyridin-2-amine;5-phenylpyridin-2-amine

C39H39ClN4O6S — CID 161469915

IUPAC3,4-dimethoxybenzenesulfonyl chloride;N-[(3,4-dimethoxyphenyl)methyl]-5-phenylpyridin-2-amine;5-phenylpyridin-2-amine
SMILESCOc1ccc(CNc2ccc(-c3ccccc3)cn2)cc1OC.COc1ccc(S(=O)(=O)Cl)cc1OC.Nc1ccc(-c2ccccc2)cn1
InChIInChI=1S/C20H20N2O2.C11H10N2.C8H9ClO4S/c1-23-18-10-8-15(12-19(18)24-2)13-21-20-11-9-17(14-22-20)16-6-4-3-5-7-16;12-11-7-6-10(8-13-11)9-4-2-1-3-5-9;1-12-7-4-3-6(14(9,10)11)5-8(7)13-2/h3-12,14H,13H2,1-2H3,(H,21,22);1-8H,(H2,12,13);3-5H,1-2H3
InChIKeyWCYCIUVWOCOLKM-UHFFFAOYSA-N
MW727.28 g/mol
LogP8.34
Rot. Bonds10

About 3,4-dimethoxybenzenesulfonyl chloride;N-[(3,4-dimethoxyphenyl)methyl]-5-phenylpyridin-2-amine;5-phenylpyridin-2-amine

3,4-dimethoxybenzenesulfonyl chloride;N-[(3,4-dimethoxyphenyl)methyl]-5-phenylpyridin-2-amine;5-phenylpyridin-2-amine (PubChem CID 161469915) has the molecular formula C39H39ClN4O6S and a molecular weight of 727.28 g/mol. Its IUPAC name is 3,4-dimethoxybenzenesulfonyl chloride;N-[(3,4-dimethoxyphenyl)methyl]-5-phenylpyridin-2-amine;5-phenylpyridin-2-amine.

Molecular Properties

Compound Name3,4-dimethoxybenzenesulfonyl chloride;N-[(3,4-dimethoxyphenyl)methyl]-5-phenylpyridin-2-amine;5-phenylpyridin-2-amine
PubChem CID161469915
Molecular FormulaC39H39ClN4O6S
Molecular Weight727.28 g/mol
Exact Mass726.23
IUPAC Name3,4-dimethoxybenzenesulfonyl chloride;N-[(3,4-dimethoxyphenyl)methyl]-5-phenylpyridin-2-amine;5-phenylpyridin-2-amine
SMILESCOc1ccc(CNc2ccc(-c3ccccc3)cn2)cc1OC.COc1ccc(S(=O)(=O)Cl)cc1OC.Nc1ccc(-c2ccccc2)cn1
InChIInChI=1S/C20H20N2O2.C11H10N2.C8H9ClO4S/c1-23-18-10-8-15(12-19(18)24-2)13-21-20-11-9-17(14-22-20)16-6-4-3-5-7-16;12-11-7-6-10(8-13-11)9-4-2-1-3-5-9;1-12-7-4-3-6(14(9,10)11)5-8(7)13-2/h3-12,14H,13H2,1-2H3,(H,21,22);1-8H,(H2,12,13);3-5H,1-2H3
InChIKeyWCYCIUVWOCOLKM-UHFFFAOYSA-N
XLogP8.34
TPSA134.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.28
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3,4-dimethoxy-N-(5-phenyl-2-pyridinyl)benzenesulfonamide
CID 24995120
N-[(3,4-dimethoxyphenyl)methyl]-5-phenylpyridine-2-carboxamide
CID 110683588
3,4-dimethoxybenzenesulfonyl chloride;3,4-dimethoxy-N-(4-phenylphenyl)benzenesulfonamide;4-phenylaniline
CID 160749115
N-benzyl-5-phenylpyridin-2-amine
CID 24949412
4-[6-[(3,4,5-trimethoxyphenyl)methylamino]-3-pyridinyl]benzaldehyde
CID 126471081
ethyl N-[6-[(3,4-dimethoxyphenyl)methylamino]-3-pyridinyl]carbamate
CID 113014023
N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid
CID 163327719
N-[6-[(3,4-dimethoxyphenyl)methylamino]-3-pyridinyl]-2,2-dimethylpropanamide
CID 113013990
3,4-dimethoxybenzenesulfonyl chloride;3,4-dimethoxy-N-(3-phenyl-1,2-oxazol-5-yl)benzenesulfonamide;3-phenyl-1,2-oxazol-5-amine
CID 160510770
(2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propan-1-ol
CID 24894879
N-[6-[(3,4-dimethoxyphenyl)methylamino]-3-pyridinyl]-2-(2-methylphenyl)acetamide
CID 113014017
6-[(3,4-dimethoxyphenyl)methylamino]-N-(2-methylphenyl)pyridine-3-carboxamide
CID 109159891

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxybenzenesulfonyl chloride;N-[(3,4-dimethoxyphenyl)methyl]-5-phenylpyridin-2-amine;5-phenylpyridin-2-amine?
The IUPAC name of 3,4-dimethoxybenzenesulfonyl chloride;N-[(3,4-dimethoxyphenyl)methyl]-5-phenylpyridin-2-amine;5-phenylpyridin-2-amine (CID 161469915) is 3,4-dimethoxybenzenesulfonyl chloride;N-[(3,4-dimethoxyphenyl)methyl]-5-phenylpyridin-2-amine;5-phenylpyridin-2-amine.
What is the SMILES notation for 3,4-dimethoxybenzenesulfonyl chloride;N-[(3,4-dimethoxyphenyl)methyl]-5-phenylpyridin-2-amine;5-phenylpyridin-2-amine?
The canonical SMILES for 3,4-dimethoxybenzenesulfonyl chloride;N-[(3,4-dimethoxyphenyl)methyl]-5-phenylpyridin-2-amine;5-phenylpyridin-2-amine is COc1ccc(CNc2ccc(-c3ccccc3)cn2)cc1OC.COc1ccc(S(=O)(=O)Cl)cc1OC.Nc1ccc(-c2ccccc2)cn1.
What is the InChIKey of 3,4-dimethoxybenzenesulfonyl chloride;N-[(3,4-dimethoxyphenyl)methyl]-5-phenylpyridin-2-amine;5-phenylpyridin-2-amine?
The InChIKey is WCYCIUVWOCOLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2.C11H10N2.C8H9ClO4S/c1-23-18-10-8-15(12-19(18)24-2)13-21-20-11-9-17(14-22-20)16-6-4-3-5-7-16;12-11-7-6-10(8-13-11)9-4-2-1-3-5-9;1-12-7-4-3-6(14(9,10)11)5-8(7)13-2/h3-12,14H,13H2,1-2H3,(H,21,22);1-8H,(H2,12,13);3-5H,1-2H3.
What are the key properties of 3,4-dimethoxybenzenesulfonyl chloride;N-[(3,4-dimethoxyphenyl)methyl]-5-phenylpyridin-2-amine;5-phenylpyridin-2-amine?
3,4-dimethoxybenzenesulfonyl chloride;N-[(3,4-dimethoxyphenyl)methyl]-5-phenylpyridin-2-amine;5-phenylpyridin-2-amine has a molecular weight of 727.28 g/mol, XLogP of 8.34, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxybenzenesulfonyl chloride;N-[(3,4-dimethoxyphenyl)methyl]-5-phenylpyridin-2-amine;5-phenylpyridin-2-amine is sourced from PubChem (CID 161469915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).