[4-(2-cyanophenyl)phenyl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate

C21H18N2O4S2 — CID 18276982

IUPAC[4-(2-cyanophenyl)phenyl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate
SMILESN#Cc1ccccc1-c1ccc(COC(=O)CCNS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C21H18N2O4S2/c22-14-18-4-1-2-5-19(18)17-9-7-16(8-10-17)15-27-20(24)11-12-23-29(25,26)21-6-3-13-28-21/h1-10,13,23H,11-12,15H2
InChIKeyITVTZORZYFSYHF-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.70
Rot. Bonds8

About [4-(2-cyanophenyl)phenyl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate

[4-(2-cyanophenyl)phenyl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate (PubChem CID 18276982) has the molecular formula C21H18N2O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is [4-(2-cyanophenyl)phenyl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name[4-(2-cyanophenyl)phenyl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate
PubChem CID18276982
Molecular FormulaC21H18N2O4S2
Molecular Weight426.52 g/mol
Exact Mass426.07
IUPAC Name[4-(2-cyanophenyl)phenyl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate
SMILESN#Cc1ccccc1-c1ccc(COC(=O)CCNS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C21H18N2O4S2/c22-14-18-4-1-2-5-19(18)17-9-7-16(8-10-17)15-27-20(24)11-12-23-29(25,26)21-6-3-13-28-21/h1-10,13,23H,11-12,15H2
InChIKeyITVTZORZYFSYHF-UHFFFAOYSA-N
XLogP3.70
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate
CID 31276009
(4-phenylphenyl)methyl 3-(benzenesulfonamido)propanoate
CID 7913084
[4-(2-cyanophenyl)phenyl]methyl 2-[(4-methoxybenzoyl)amino]acetate
CID 31117812
[4-(2-cyanophenyl)phenyl]methyl 2-[(2-methoxybenzoyl)amino]acetate
CID 31119853
[4-(2-cyanophenyl)phenyl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 55512405
[4-(2-cyanophenyl)phenyl]methyl 2-(2-methoxyphenoxy)acetate
CID 31118216
3-(thiophen-2-ylsulfonylamino)propanoate
CID 3420084
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 7836920
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 7836966
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 7837000
(4-cyanophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 2412693
[4-(2-cyanophenyl)phenyl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 46511422

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyanophenyl)phenyl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate?
The IUPAC name of [4-(2-cyanophenyl)phenyl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate (CID 18276982) is [4-(2-cyanophenyl)phenyl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for [4-(2-cyanophenyl)phenyl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate?
The canonical SMILES for [4-(2-cyanophenyl)phenyl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate is N#Cc1ccccc1-c1ccc(COC(=O)CCNS(=O)(=O)c2cccs2)cc1.
What is the InChIKey of [4-(2-cyanophenyl)phenyl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate?
The InChIKey is ITVTZORZYFSYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S2/c22-14-18-4-1-2-5-19(18)17-9-7-16(8-10-17)15-27-20(24)11-12-23-29(25,26)21-6-3-13-28-21/h1-10,13,23H,11-12,15H2.
What are the key properties of [4-(2-cyanophenyl)phenyl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate?
[4-(2-cyanophenyl)phenyl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate has a molecular weight of 426.52 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyanophenyl)phenyl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 18276982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).