N-[3-(benzenesulfonyl)buta-1,3-dien-2-yl]acetamide

C12H13NO3S — CID 10610761

IUPACN-[3-(benzenesulfonyl)buta-1,3-dien-2-yl]acetamide
SMILESC=C(NC(C)=O)C(=C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13NO3S/c1-9(13-11(3)14)10(2)17(15,16)12-7-5-4-6-8-12/h4-8H,1-2H2,3H3,(H,13,14)
InChIKeyYURJJUHUYIWBQS-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.62
Rot. Bonds4

About N-[3-(benzenesulfonyl)buta-1,3-dien-2-yl]acetamide

N-[3-(benzenesulfonyl)buta-1,3-dien-2-yl]acetamide (PubChem CID 10610761) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)buta-1,3-dien-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)buta-1,3-dien-2-yl]acetamide
PubChem CID10610761
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC NameN-[3-(benzenesulfonyl)buta-1,3-dien-2-yl]acetamide
SMILESC=C(NC(C)=O)C(=C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13NO3S/c1-9(13-11(3)14)10(2)17(15,16)12-7-5-4-6-8-12/h4-8H,1-2H2,3H3,(H,13,14)
InChIKeyYURJJUHUYIWBQS-UHFFFAOYSA-N
XLogP1.62
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,6-dimethyl-3-(phenylsulfonyl)-2(1H)-pyridinone
CID 2766974
3-[(5-fluoro-2-methylphenyl)sulfonyl]-4,6-dimethyl-2(1H)-pyridinone
CID 1476554
3-[(4-fluoro-2-methylphenyl)sulfonyl]-4,6-dimethyl-2(1H)-pyridinone
CID 1476562
3-[(2-fluorophenyl)sulfonyl]-4,6-dimethyl-2(1H)-pyridinone
CID 1483835
5-Chloro-4,6-dimethyl-3-(phenylsulfonyl)-2(1H)-pyridinone
CID 3249236
4,5,6-trimethyl-3-[(4-methylphenyl)sulfonyl]-2(1H)-pyridinone
CID 3646198
2-(benzenesulfonyl)-N-propan-2-ylacetamide
CID 3324748
4,6-dimethyl-3-[(4-methylphenyl)sulfonyl]-2(1H)-pyridinone
CID 3762987
4,6-dimethyl-3-[(3-methylphenyl)sulfonyl]-2(1H)-pyridinone
CID 4584813
2-(benzenesulfonyl)-N-propylacetamide
CID 4683894
3-(Benzenesulfonyl)propanamide
CID 853565
2-(Benzenesulfonyl)acetamide
CID 1810305

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)buta-1,3-dien-2-yl]acetamide?
The IUPAC name of N-[3-(benzenesulfonyl)buta-1,3-dien-2-yl]acetamide (CID 10610761) is N-[3-(benzenesulfonyl)buta-1,3-dien-2-yl]acetamide.
What is the SMILES notation for N-[3-(benzenesulfonyl)buta-1,3-dien-2-yl]acetamide?
The canonical SMILES for N-[3-(benzenesulfonyl)buta-1,3-dien-2-yl]acetamide is C=C(NC(C)=O)C(=C)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[3-(benzenesulfonyl)buta-1,3-dien-2-yl]acetamide?
The InChIKey is YURJJUHUYIWBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-9(13-11(3)14)10(2)17(15,16)12-7-5-4-6-8-12/h4-8H,1-2H2,3H3,(H,13,14).
What are the key properties of N-[3-(benzenesulfonyl)buta-1,3-dien-2-yl]acetamide?
N-[3-(benzenesulfonyl)buta-1,3-dien-2-yl]acetamide has a molecular weight of 251.31 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonyl)buta-1,3-dien-2-yl]acetamide is sourced from PubChem (CID 10610761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).