tert-butyl 2-[N-(4-cyanophenyl)sulfonyl-2-(2-pyridin-2-ylethenyl)anilino]acetate

C26H25N3O4S — CID 139895021

IUPACtert-butyl 2-[N-(4-cyanophenyl)sulfonyl-2-(2-pyridin-2-ylethenyl)anilino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccccc1C=Cc1ccccn1)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C26H25N3O4S/c1-26(2,3)33-25(30)19-29(34(31,32)23-15-11-20(18-27)12-16-23)24-10-5-4-8-21(24)13-14-22-9-6-7-17-28-22/h4-17H,19H2,1-3H3
InChIKeyAATOYUJPGASHKL-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.66
Rot. Bonds7

About tert-butyl 2-[N-(4-cyanophenyl)sulfonyl-2-(2-pyridin-2-ylethenyl)anilino]acetate

tert-butyl 2-[N-(4-cyanophenyl)sulfonyl-2-(2-pyridin-2-ylethenyl)anilino]acetate (PubChem CID 139895021) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is tert-butyl 2-[N-(4-cyanophenyl)sulfonyl-2-(2-pyridin-2-ylethenyl)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[N-(4-cyanophenyl)sulfonyl-2-(2-pyridin-2-ylethenyl)anilino]acetate
PubChem CID139895021
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Nametert-butyl 2-[N-(4-cyanophenyl)sulfonyl-2-(2-pyridin-2-ylethenyl)anilino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccccc1C=Cc1ccccn1)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C26H25N3O4S/c1-26(2,3)33-25(30)19-29(34(31,32)23-15-11-20(18-27)12-16-23)24-10-5-4-8-21(24)13-14-22-9-6-7-17-28-22/h4-17H,19H2,1-3H3
InChIKeyAATOYUJPGASHKL-UHFFFAOYSA-N
XLogP4.66
TPSA100.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetate
CID 139895016
2-[[4-[carboxymethyl-(4-cyanophenyl)sulfonylamino]naphthalen-1-yl]-(4-cyanophenyl)sulfonylamino]acetic acid
CID 122184789
2-[N-(4-methylphenyl)sulfonyl-2-[(E)-2-pyridin-4-ylethenyl]anilino]acetic acid
CID 139894940
2-[N-(4-methoxyphenyl)sulfonyl-2-[(E)-2-pyridin-4-ylethenyl]anilino]-N,N-dimethylacetamide
CID 139895048
tert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate
CID 150196264
ethyl 2-[[2-[2-(4-cyanophenyl)ethyl]-4-ethyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate
CID 70074932
2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-pyridin-3-ylethenyl]anilino]acetic acid
CID 139895004
tert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate
CID 86866922
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylindol-4-yl)amino]acetate
CID 59277331
tert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496937
tert-butyl 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetate
CID 67589903
2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-2-yl)ethenyl]anilino]acetic acid
CID 139895022

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[N-(4-cyanophenyl)sulfonyl-2-(2-pyridin-2-ylethenyl)anilino]acetate?
The IUPAC name of tert-butyl 2-[N-(4-cyanophenyl)sulfonyl-2-(2-pyridin-2-ylethenyl)anilino]acetate (CID 139895021) is tert-butyl 2-[N-(4-cyanophenyl)sulfonyl-2-(2-pyridin-2-ylethenyl)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[N-(4-cyanophenyl)sulfonyl-2-(2-pyridin-2-ylethenyl)anilino]acetate?
The canonical SMILES for tert-butyl 2-[N-(4-cyanophenyl)sulfonyl-2-(2-pyridin-2-ylethenyl)anilino]acetate is CC(C)(C)OC(=O)CN(c1ccccc1C=Cc1ccccn1)S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl 2-[N-(4-cyanophenyl)sulfonyl-2-(2-pyridin-2-ylethenyl)anilino]acetate?
The InChIKey is AATOYUJPGASHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-26(2,3)33-25(30)19-29(34(31,32)23-15-11-20(18-27)12-16-23)24-10-5-4-8-21(24)13-14-22-9-6-7-17-28-22/h4-17H,19H2,1-3H3.
What are the key properties of tert-butyl 2-[N-(4-cyanophenyl)sulfonyl-2-(2-pyridin-2-ylethenyl)anilino]acetate?
tert-butyl 2-[N-(4-cyanophenyl)sulfonyl-2-(2-pyridin-2-ylethenyl)anilino]acetate has a molecular weight of 475.57 g/mol, XLogP of 4.66, 7 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-cyanophenyl)sulfonyl-2-(2-pyridin-2-ylethenyl)anilino]acetate is sourced from PubChem (CID 139895021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).