(2-chloro-4-cyanophenyl) 4-acetamidobenzenesulfonate

C15H11ClN2O4S — CID 26531625

IUPAC(2-chloro-4-cyanophenyl) 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C#N)cc2Cl)cc1
InChIInChI=1S/C15H11ClN2O4S/c1-10(19)18-12-3-5-13(6-4-12)23(20,21)22-15-7-2-11(9-17)8-14(15)16/h2-8H,1H3,(H,18,19)
InChIKeyFPNPIVVMKGGATC-UHFFFAOYSA-N
MW350.78 g/mol
LogP2.94
Rot. Bonds4

About (2-chloro-4-cyanophenyl) 4-acetamidobenzenesulfonate

(2-chloro-4-cyanophenyl) 4-acetamidobenzenesulfonate (PubChem CID 26531625) has the molecular formula C15H11ClN2O4S and a molecular weight of 350.78 g/mol. Its IUPAC name is (2-chloro-4-cyanophenyl) 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name(2-chloro-4-cyanophenyl) 4-acetamidobenzenesulfonate
PubChem CID26531625
Molecular FormulaC15H11ClN2O4S
Molecular Weight350.78 g/mol
Exact Mass350.01
IUPAC Name(2-chloro-4-cyanophenyl) 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C#N)cc2Cl)cc1
InChIInChI=1S/C15H11ClN2O4S/c1-10(19)18-12-3-5-13(6-4-12)23(20,21)22-15-7-2-11(9-17)8-14(15)16/h2-8H,1H3,(H,18,19)
InChIKeyFPNPIVVMKGGATC-UHFFFAOYSA-N
XLogP2.94
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-cyanophenyl) 4-acetylbenzenesulfonate
CID 26531645
(2,4-dichlorophenyl) 4-cyanobenzenesulfonate
CID 2805763
(2-chloro-4-cyanophenyl) 2-(4-acetamidophenyl)acetate
CID 18288010
(2S)-2-(2-chloro-4-cyanophenoxy)-N-(4-cyanophenyl)propanamide
CID 8976802
(2,4-difluorophenyl) 4-acetamidobenzenesulfonate
CID 51178770
N-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide
CID 107807525
(2S)-2-(2-chloro-4-cyanophenoxy)-N-(4-methylphenyl)propanamide
CID 8976528
(2R)-N-(4-bromophenyl)-2-(2-chloro-4-cyanophenoxy)propanamide
CID 8976471
(2-chloro-4-cyanophenyl) 5-chlorothiophene-2-sulfonate
CID 26531666
2-chloro-N-(4-cyanophenyl)-5-methylsulfonylbenzamide
CID 26289868
3-(3-chloro-4-methoxyphenyl)sulfonyl-N-(4-cyanophenyl)propanamide
CID 110428569
(2-methylphenyl) 4-acetamidobenzenesulfonate
CID 26946393

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanophenyl) 4-acetamidobenzenesulfonate?
The IUPAC name of (2-chloro-4-cyanophenyl) 4-acetamidobenzenesulfonate (CID 26531625) is (2-chloro-4-cyanophenyl) 4-acetamidobenzenesulfonate.
What is the SMILES notation for (2-chloro-4-cyanophenyl) 4-acetamidobenzenesulfonate?
The canonical SMILES for (2-chloro-4-cyanophenyl) 4-acetamidobenzenesulfonate is CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C#N)cc2Cl)cc1.
What is the InChIKey of (2-chloro-4-cyanophenyl) 4-acetamidobenzenesulfonate?
The InChIKey is FPNPIVVMKGGATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O4S/c1-10(19)18-12-3-5-13(6-4-12)23(20,21)22-15-7-2-11(9-17)8-14(15)16/h2-8H,1H3,(H,18,19).
What are the key properties of (2-chloro-4-cyanophenyl) 4-acetamidobenzenesulfonate?
(2-chloro-4-cyanophenyl) 4-acetamidobenzenesulfonate has a molecular weight of 350.78 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanophenyl) 4-acetamidobenzenesulfonate is sourced from PubChem (CID 26531625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).