tert-butyl 2-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonyl-2H-pyridine-1-carboxylate

C25H29NO5S — CID 134934554

IUPACtert-butyl 2-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonyl-2H-pyridine-1-carboxylate
SMILESCOc1ccc(CC2C=CC(S(=O)(=O)c3ccc(C)cc3)=CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H29NO5S/c1-18-6-13-22(14-7-18)32(28,29)23-15-10-20(16-19-8-11-21(30-5)12-9-19)26(17-23)24(27)31-25(2,3)4/h6-15,17,20H,16H2,1-5H3
InChIKeyAHXAORUQONNSSN-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.04
Rot. Bonds5

About tert-butyl 2-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonyl-2H-pyridine-1-carboxylate

tert-butyl 2-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonyl-2H-pyridine-1-carboxylate (PubChem CID 134934554) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is tert-butyl 2-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonyl-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonyl-2H-pyridine-1-carboxylate
PubChem CID134934554
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Nametert-butyl 2-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonyl-2H-pyridine-1-carboxylate
SMILESCOc1ccc(CC2C=CC(S(=O)(=O)c3ccc(C)cc3)=CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H29NO5S/c1-18-6-13-22(14-7-18)32(28,29)23-15-10-20(16-19-8-11-21(30-5)12-9-19)26(17-23)24(27)31-25(2,3)4/h6-15,17,20H,16H2,1-5H3
InChIKeyAHXAORUQONNSSN-UHFFFAOYSA-N
XLogP5.04
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate
CID 53310929
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CID 139230545
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CID 129276127
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
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CID 126710346
[4-(4-methoxyphenyl)sulfonylphenyl]methanol
CID 70863002
2,2-dimethylpropane;methane;1-methoxy-4-[(4-methoxyphenyl)methyl]benzene;1-methoxy-4-(4-methoxyphenyl)sulfonylbenzene;methylsulfonylmethane;propan-2-one
CID 159572893
[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanone
CID 58922237
tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(2,2,2-trifluoroacetyl)phenyl]methyl]amino]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonyl-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonyl-2H-pyridine-1-carboxylate (CID 134934554) is tert-butyl 2-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonyl-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonyl-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonyl-2H-pyridine-1-carboxylate is COc1ccc(CC2C=CC(S(=O)(=O)c3ccc(C)cc3)=CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonyl-2H-pyridine-1-carboxylate?
The InChIKey is AHXAORUQONNSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-18-6-13-22(14-7-18)32(28,29)23-15-10-20(16-19-8-11-21(30-5)12-9-19)26(17-23)24(27)31-25(2,3)4/h6-15,17,20H,16H2,1-5H3.
What are the key properties of tert-butyl 2-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonyl-2H-pyridine-1-carboxylate?
tert-butyl 2-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonyl-2H-pyridine-1-carboxylate has a molecular weight of 455.58 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonyl-2H-pyridine-1-carboxylate is sourced from PubChem (CID 134934554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).