(E)-5-(4-aminophenyl)sulfonyl-3-methylpent-3-en-2-one

C12H15NO3S — CID 12781101

IUPAC(E)-5-(4-aminophenyl)sulfonyl-3-methylpent-3-en-2-one
SMILESCC(=O)/C(C)=C/CS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C12H15NO3S/c1-9(10(2)14)7-8-17(15,16)12-5-3-11(13)4-6-12/h3-7H,8,13H2,1-2H3/b9-7+
InChIKeySUEDJWSXCOBVHV-VQHVLOKHSA-N
MW253.32 g/mol
LogP1.58
Rot. Bonds4

About (E)-5-(4-aminophenyl)sulfonyl-3-methylpent-3-en-2-one

(E)-5-(4-aminophenyl)sulfonyl-3-methylpent-3-en-2-one (PubChem CID 12781101) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (E)-5-(4-aminophenyl)sulfonyl-3-methylpent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-(4-aminophenyl)sulfonyl-3-methylpent-3-en-2-one
PubChem CID12781101
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(E)-5-(4-aminophenyl)sulfonyl-3-methylpent-3-en-2-one
SMILESCC(=O)/C(C)=C/CS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C12H15NO3S/c1-9(10(2)14)7-8-17(15,16)12-5-3-11(13)4-6-12/h3-7H,8,13H2,1-2H3/b9-7+
InChIKeySUEDJWSXCOBVHV-VQHVLOKHSA-N
XLogP1.58
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid
CID 10399384
acetamide;4-aminobenzenesulfonamide
CID 175093651
3-(4-aminophenyl)sulfonylpropanamide
CID 61367837
2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid
CID 122231634
4-(chloromethylsulfonyl)aniline
CID 12707626
1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 12572204
(E)-4-(4-chlorophenyl)sulfonyl-2-methylbut-2-enal
CID 18635980
N-[(4-aminophenyl)sulfonylmethyl]carbamate
CID 23617981
4-[(4-aminophenyl)sulfonylmethyl]aniline
CID 571742
N-(4-aminophenyl)sulfonylacetamide;N,N-diethylethanamine
CID 175178486
2-(4-aminophenyl)sulfonyl-N-(diaminomethylidene)acetamide
CID 154194116
(E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one
CID 134857107

Frequently Asked Questions

What is the IUPAC name of (E)-5-(4-aminophenyl)sulfonyl-3-methylpent-3-en-2-one?
The IUPAC name of (E)-5-(4-aminophenyl)sulfonyl-3-methylpent-3-en-2-one (CID 12781101) is (E)-5-(4-aminophenyl)sulfonyl-3-methylpent-3-en-2-one.
What is the SMILES notation for (E)-5-(4-aminophenyl)sulfonyl-3-methylpent-3-en-2-one?
The canonical SMILES for (E)-5-(4-aminophenyl)sulfonyl-3-methylpent-3-en-2-one is CC(=O)/C(C)=C/CS(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of (E)-5-(4-aminophenyl)sulfonyl-3-methylpent-3-en-2-one?
The InChIKey is SUEDJWSXCOBVHV-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9(10(2)14)7-8-17(15,16)12-5-3-11(13)4-6-12/h3-7H,8,13H2,1-2H3/b9-7+.
What are the key properties of (E)-5-(4-aminophenyl)sulfonyl-3-methylpent-3-en-2-one?
(E)-5-(4-aminophenyl)sulfonyl-3-methylpent-3-en-2-one has a molecular weight of 253.32 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(4-aminophenyl)sulfonyl-3-methylpent-3-en-2-one is sourced from PubChem (CID 12781101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).