3-(benzenesulfonyl)propyl 2-(2-cyanophenyl)sulfanylbenzoate

C23H19NO4S2 — CID 55822092

IUPAC3-(benzenesulfonyl)propyl 2-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)OCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19NO4S2/c24-17-18-9-4-6-13-21(18)29-22-14-7-5-12-20(22)23(25)28-15-8-16-30(26,27)19-10-2-1-3-11-19/h1-7,9-14H,8,15-16H2
InChIKeyBICRWLCXIIAAFT-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.73
Rot. Bonds8

About 3-(benzenesulfonyl)propyl 2-(2-cyanophenyl)sulfanylbenzoate

3-(benzenesulfonyl)propyl 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 55822092) has the molecular formula C23H19NO4S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-(benzenesulfonyl)propyl 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name3-(benzenesulfonyl)propyl 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID55822092
Molecular FormulaC23H19NO4S2
Molecular Weight437.54 g/mol
Exact Mass437.08
IUPAC Name3-(benzenesulfonyl)propyl 2-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)OCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19NO4S2/c24-17-18-9-4-6-13-21(18)29-22-14-7-5-12-20(22)23(25)28-15-8-16-30(26,27)19-10-2-1-3-11-19/h1-7,9-14H,8,15-16H2
InChIKeyBICRWLCXIIAAFT-UHFFFAOYSA-N
XLogP4.73
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2377363
[2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570877
3-(benzenesulfonyl)propyl 2-(4-chlorobenzoyl)benzoate
CID 55822858
[2-(azepan-1-yl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2371877
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570918
butyl 2-cyanobenzoate
CID 67812258
[2-(2-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4858745
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7832648
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate
CID 7937021
2-[2-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile
CID 43007397
[2-(3-nitrophenyl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 1352975
2-(2-cyanophenyl)sulfanyl-N-phenylbenzamide
CID 1471282

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)propyl 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of 3-(benzenesulfonyl)propyl 2-(2-cyanophenyl)sulfanylbenzoate (CID 55822092) is 3-(benzenesulfonyl)propyl 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for 3-(benzenesulfonyl)propyl 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for 3-(benzenesulfonyl)propyl 2-(2-cyanophenyl)sulfanylbenzoate is N#Cc1ccccc1Sc1ccccc1C(=O)OCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)propyl 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is BICRWLCXIIAAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4S2/c24-17-18-9-4-6-13-21(18)29-22-14-7-5-12-20(22)23(25)28-15-8-16-30(26,27)19-10-2-1-3-11-19/h1-7,9-14H,8,15-16H2.
What are the key properties of 3-(benzenesulfonyl)propyl 2-(2-cyanophenyl)sulfanylbenzoate?
3-(benzenesulfonyl)propyl 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 437.54 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)propyl 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 55822092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).