2-chloro-N-(2-cyanoethyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

C13H16ClN3O3S — CID 82102631

IUPAC2-chloro-N-(2-cyanoethyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESN#CCCN(CCc1ccc(S(N)(=O)=O)cc1)C(=O)CCl
InChIInChI=1S/C13H16ClN3O3S/c14-10-13(18)17(8-1-7-15)9-6-11-2-4-12(5-3-11)21(16,19)20/h2-5H,1,6,8-10H2,(H2,16,19,20)
InChIKeyMHHGBWNARRWZFL-UHFFFAOYSA-N
MW329.81 g/mol
LogP0.86
Rot. Bonds7

About 2-chloro-N-(2-cyanoethyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

2-chloro-N-(2-cyanoethyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 82102631) has the molecular formula C13H16ClN3O3S and a molecular weight of 329.81 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanoethyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanoethyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID82102631
Molecular FormulaC13H16ClN3O3S
Molecular Weight329.81 g/mol
Exact Mass329.06
IUPAC Name2-chloro-N-(2-cyanoethyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESN#CCCN(CCc1ccc(S(N)(=O)=O)cc1)C(=O)CCl
InChIInChI=1S/C13H16ClN3O3S/c14-10-13(18)17(8-1-7-15)9-6-11-2-4-12(5-3-11)21(16,19)20/h2-5H,1,6,8-10H2,(H2,16,19,20)
InChIKeyMHHGBWNARRWZFL-UHFFFAOYSA-N
XLogP0.86
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-cyanoethyl)-N'-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanediamide
CID 56516049
4-(4-sulfamoylphenyl)butanamide
CID 145476026
2-[acetyl-[2-(4-sulfamoylphenyl)ethyl]amino]-N,N-diethylacetamide
CID 113165281
N-[2-(ethylsulfonylamino)ethyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 113056192
N-(2-cyanoethyl)-N-methyl-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide
CID 55412917
2-methoxyethyl 4-[2-cyanoethyl(2-phenylethyl)amino]-4-oxobutanoate
CID 54790631
N-[2-[acetyl-[2-(4-sulfamoylphenyl)ethyl]amino]ethyl]butanamide
CID 113056171
2-chloro-N-(2-cyanoethyl)-N-(2-phenylethyl)benzamide
CID 54790334
8-(4-sulfamoylphenyl)octanamide
CID 67422603
4-(2-cyanoacetyl)benzenesulfonamide
CID 91621751
2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-(2-phenylethyl)acetamide
CID 54790502
N-(2-cyanoethyl)-2-(2-methoxyphenoxy)-N-(2-phenylethyl)acetamide
CID 54790706

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 82102631) is 2-chloro-N-(2-cyanoethyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-chloro-N-(2-cyanoethyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-chloro-N-(2-cyanoethyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is N#CCCN(CCc1ccc(S(N)(=O)=O)cc1)C(=O)CCl.
What is the InChIKey of 2-chloro-N-(2-cyanoethyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is MHHGBWNARRWZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3S/c14-10-13(18)17(8-1-7-15)9-6-11-2-4-12(5-3-11)21(16,19)20/h2-5H,1,6,8-10H2,(H2,16,19,20).
What are the key properties of 2-chloro-N-(2-cyanoethyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
2-chloro-N-(2-cyanoethyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 329.81 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyanoethyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 82102631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).