(4-cyanophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate

C23H17N3O6S4 — CID 2412693

IUPAC(4-cyanophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
SMILESN#Cc1ccc(COC(=O)c2cc(NS(=O)(=O)c3cccs3)cc(NS(=O)(=O)c3cccs3)c2)cc1
InChIInChI=1S/C23H17N3O6S4/c24-14-16-5-7-17(8-6-16)15-32-23(27)18-11-19(25-35(28,29)21-3-1-9-33-21)13-20(12-18)26-36(30,31)22-4-2-10-34-22/h1-13,25-26H,15H2
InChIKeyLRCKWJRCZZXSTB-UHFFFAOYSA-N
MW559.67 g/mol
LogP4.64
Rot. Bonds9

About (4-cyanophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate

(4-cyanophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 2412693) has the molecular formula C23H17N3O6S4 and a molecular weight of 559.67 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
PubChem CID2412693
Molecular FormulaC23H17N3O6S4
Molecular Weight559.67 g/mol
Exact Mass559.00
IUPAC Name(4-cyanophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
SMILESN#Cc1ccc(COC(=O)c2cc(NS(=O)(=O)c3cccs3)cc(NS(=O)(=O)c3cccs3)c2)cc1
InChIInChI=1S/C23H17N3O6S4/c24-14-16-5-7-17(8-6-16)15-32-23(27)18-11-19(25-35(28,29)21-3-1-9-33-21)13-20(12-18)26-36(30,31)22-4-2-10-34-22/h1-13,25-26H,15H2
InChIKeyLRCKWJRCZZXSTB-UHFFFAOYSA-N
XLogP4.64
TPSA142.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(3-chlorophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25043128
(3,3-dimethyl-2-oxobutyl) 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25037570
N-[3-(hydrazinecarbonyl)-5-(thiophen-2-ylsulfonylamino)phenyl]thiophene-2-sulfonamide
CID 2386135
N-[(4-cyanophenyl)methyl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 46591163
(4-cyanophenyl)methyl 3-(methanesulfonamido)benzoate
CID 2448191
[2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25039023
(4-cyanophenyl)methyl 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 2368222
(3-nitrophenyl)methyl 4-(thiophen-2-ylsulfonylamino)benzoate
CID 4309951
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25037277
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25038628
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25046514
(4-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 55425432

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of (4-cyanophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate (CID 2412693) is (4-cyanophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for (4-cyanophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate is N#Cc1ccc(COC(=O)c2cc(NS(=O)(=O)c3cccs3)cc(NS(=O)(=O)c3cccs3)c2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is LRCKWJRCZZXSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O6S4/c24-14-16-5-7-17(8-6-16)15-32-23(27)18-11-19(25-35(28,29)21-3-1-9-33-21)13-20(12-18)26-36(30,31)22-4-2-10-34-22/h1-13,25-26H,15H2.
What are the key properties of (4-cyanophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate?
(4-cyanophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 559.67 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 2412693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).