2-(azetidin-3-ylidene)-N-(2-chloro-5-sulfamoylphenyl)propanamide

C12H14ClN3O3S — CID 116675723

IUPAC2-(azetidin-3-ylidene)-N-(2-chloro-5-sulfamoylphenyl)propanamide
SMILESCC(C(=O)Nc1cc(S(N)(=O)=O)ccc1Cl)=C1CNC1
InChIInChI=1S/C12H14ClN3O3S/c1-7(8-5-15-6-8)12(17)16-11-4-9(20(14,18)19)2-3-10(11)13/h2-4,15H,5-6H2,1H3,(H,16,17)(H2,14,18,19)
InChIKeyCRPVVTWXXLNNBC-UHFFFAOYSA-N
MW315.78 g/mol
LogP0.85
Rot. Bonds3

About 2-(azetidin-3-ylidene)-N-(2-chloro-5-sulfamoylphenyl)propanamide

2-(azetidin-3-ylidene)-N-(2-chloro-5-sulfamoylphenyl)propanamide (PubChem CID 116675723) has the molecular formula C12H14ClN3O3S and a molecular weight of 315.78 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-(2-chloro-5-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-(2-chloro-5-sulfamoylphenyl)propanamide
PubChem CID116675723
Molecular FormulaC12H14ClN3O3S
Molecular Weight315.78 g/mol
Exact Mass315.04
IUPAC Name2-(azetidin-3-ylidene)-N-(2-chloro-5-sulfamoylphenyl)propanamide
SMILESCC(C(=O)Nc1cc(S(N)(=O)=O)ccc1Cl)=C1CNC1
InChIInChI=1S/C12H14ClN3O3S/c1-7(8-5-15-6-8)12(17)16-11-4-9(20(14,18)19)2-3-10(11)13/h2-4,15H,5-6H2,1H3,(H,16,17)(H2,14,18,19)
InChIKeyCRPVVTWXXLNNBC-UHFFFAOYSA-N
XLogP0.85
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(azetidin-3-ylidene)-N-(2-chloro-5-nitrophenyl)propanamide
CID 116675559
N-(2-chloro-5-sulfamoylphenyl)propanamide
CID 61130694
2-amino-N-(2-chloro-5-sulfamoylphenyl)-2-cyclopropylpropanamide
CID 60867729
(2S)-2-amino-N-(2-chloro-5-sulfamoylphenyl)-3-methylbutanamide
CID 61178070
N-(2-chloro-5-sulfamoylphenyl)cyclobutanecarboxamide
CID 61131077
3-amino-N-(2-chloro-5-sulfamoylphenyl)butanamide
CID 54924131
N-(2-chloro-5-sulfamoylphenyl)-2-ethoxyacetamide
CID 61130321
N-(2-chloro-5-sulfamoylphenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 61128987
2-hydroxyethyl N-(2-chloro-5-sulfamoylphenyl)carbamate
CID 79345913
(2S)-2-amino-N-(2-chloro-5-sulfamoylphenyl)pentanamide
CID 107568676
2-(2-chloro-5-sulfamoylanilino)propanoic acid
CID 66174535
2-amino-N-[2-(2-chloro-5-sulfamoylanilino)-2-oxoethyl]acetamide
CID 60849966

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-(2-chloro-5-sulfamoylphenyl)propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-(2-chloro-5-sulfamoylphenyl)propanamide (CID 116675723) is 2-(azetidin-3-ylidene)-N-(2-chloro-5-sulfamoylphenyl)propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-(2-chloro-5-sulfamoylphenyl)propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-(2-chloro-5-sulfamoylphenyl)propanamide is CC(C(=O)Nc1cc(S(N)(=O)=O)ccc1Cl)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-(2-chloro-5-sulfamoylphenyl)propanamide?
The InChIKey is CRPVVTWXXLNNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3S/c1-7(8-5-15-6-8)12(17)16-11-4-9(20(14,18)19)2-3-10(11)13/h2-4,15H,5-6H2,1H3,(H,16,17)(H2,14,18,19).
What are the key properties of 2-(azetidin-3-ylidene)-N-(2-chloro-5-sulfamoylphenyl)propanamide?
2-(azetidin-3-ylidene)-N-(2-chloro-5-sulfamoylphenyl)propanamide has a molecular weight of 315.78 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-N-(2-chloro-5-sulfamoylphenyl)propanamide is sourced from PubChem (CID 116675723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).