tert-butyl 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetate

C26H28N2O6S — CID 139895016

IUPACtert-butyl 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetate
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)OC(C)(C)C)c2ccccc2/C=C\c2ccc[n+]([O-])c2)cc1
InChIInChI=1S/C26H28N2O6S/c1-26(2,3)34-25(29)19-28(35(31,32)23-15-13-22(33-4)14-16-23)24-10-6-5-9-21(24)12-11-20-8-7-17-27(30)18-20/h5-18H,19H2,1-4H3/b12-11-
InChIKeySNCBODZUEQUAKJ-QXMHVHEDSA-N
MW496.59 g/mol
LogP4.04
Rot. Bonds8

About tert-butyl 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetate

tert-butyl 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetate (PubChem CID 139895016) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is tert-butyl 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetate
PubChem CID139895016
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Nametert-butyl 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetate
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)OC(C)(C)C)c2ccccc2/C=C\c2ccc[n+]([O-])c2)cc1
InChIInChI=1S/C26H28N2O6S/c1-26(2,3)34-25(29)19-28(35(31,32)23-15-13-22(33-4)14-16-23)24-10-6-5-9-21(24)12-11-20-8-7-17-27(30)18-20/h5-18H,19H2,1-4H3/b12-11-
InChIKeySNCBODZUEQUAKJ-QXMHVHEDSA-N
XLogP4.04
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetic acid
CID 139894948
2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-2-yl)ethenyl]anilino]acetic acid
CID 139895022
2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-pyridin-3-ylethenyl]anilino]acetic acid
CID 139895004
2-[N-(4-methoxyphenyl)sulfonyl-2-[(E)-2-pyridin-4-ylethenyl]anilino]-N,N-dimethylacetamide
CID 139895048
tert-butyl 2-[N-(4-cyanophenyl)sulfonyl-2-(2-pyridin-2-ylethenyl)anilino]acetate
CID 139895021
N-(2-hydroxyethyl)-4-methoxy-N-[2-[(E)-2-pyridin-4-ylethenyl]phenyl]benzenesulfonamide
CID 10272987
N-hydroxy-2-[N-(4-methylphenyl)sulfonyl-2-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]anilino]acetamide
CID 139894955
tert-butyl 2-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]acetate
CID 54356307
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methoxynaphthalen-1-yl)amino]acetate
CID 58496836
N-(4-methoxyphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-N-[2-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]acetamide
CID 69341477
N-(4-methoxyphenyl)sulfonyl-N-[2-[(Z)-2-pyridin-4-ylethenyl]phenyl]acetamide
CID 167028467
2-hydroxy-2-[(4-methoxyphenyl)sulfonyl-[[2-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]methyl]amino]acetamide
CID 139895013

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetate?
The IUPAC name of tert-butyl 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetate (CID 139895016) is tert-butyl 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetate.
What is the SMILES notation for tert-butyl 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetate?
The canonical SMILES for tert-butyl 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetate is COc1ccc(S(=O)(=O)N(CC(=O)OC(C)(C)C)c2ccccc2/C=C\c2ccc[n+]([O-])c2)cc1.
What is the InChIKey of tert-butyl 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetate?
The InChIKey is SNCBODZUEQUAKJ-QXMHVHEDSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-26(2,3)34-25(29)19-28(35(31,32)23-15-13-22(33-4)14-16-23)24-10-6-5-9-21(24)12-11-20-8-7-17-27(30)18-20/h5-18H,19H2,1-4H3/b12-11-.
What are the key properties of tert-butyl 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetate?
tert-butyl 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetate has a molecular weight of 496.59 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetate is sourced from PubChem (CID 139895016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).