N-(3-chloro-2-propan-2-ylsulfonylphenyl)prop-2-enamide

C12H14ClNO3S — CID 166414345

IUPACN-(3-chloro-2-propan-2-ylsulfonylphenyl)prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cl)c1S(=O)(=O)C(C)C
InChIInChI=1S/C12H14ClNO3S/c1-4-11(15)14-10-7-5-6-9(13)12(10)18(16,17)8(2)3/h4-8H,1H2,2-3H3,(H,14,15)
InChIKeyYROBSTGKVVCSAE-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.65
Rot. Bonds4

About N-(3-chloro-2-propan-2-ylsulfonylphenyl)prop-2-enamide

N-(3-chloro-2-propan-2-ylsulfonylphenyl)prop-2-enamide (PubChem CID 166414345) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is N-(3-chloro-2-propan-2-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-chloro-2-propan-2-ylsulfonylphenyl)prop-2-enamide
PubChem CID166414345
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC NameN-(3-chloro-2-propan-2-ylsulfonylphenyl)prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cl)c1S(=O)(=O)C(C)C
InChIInChI=1S/C12H14ClNO3S/c1-4-11(15)14-10-7-5-6-9(13)12(10)18(16,17)8(2)3/h4-8H,1H2,2-3H3,(H,14,15)
InChIKeyYROBSTGKVVCSAE-UHFFFAOYSA-N
XLogP2.65
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-propan-2-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of N-(3-chloro-2-propan-2-ylsulfonylphenyl)prop-2-enamide (CID 166414345) is N-(3-chloro-2-propan-2-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for N-(3-chloro-2-propan-2-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for N-(3-chloro-2-propan-2-ylsulfonylphenyl)prop-2-enamide is C=CC(=O)Nc1cccc(Cl)c1S(=O)(=O)C(C)C.
What is the InChIKey of N-(3-chloro-2-propan-2-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is YROBSTGKVVCSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-4-11(15)14-10-7-5-6-9(13)12(10)18(16,17)8(2)3/h4-8H,1H2,2-3H3,(H,14,15).
What are the key properties of N-(3-chloro-2-propan-2-ylsulfonylphenyl)prop-2-enamide?
N-(3-chloro-2-propan-2-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 287.77 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-propan-2-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 166414345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).