(E)-3-(benzenesulfonyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide

C16H21NO3S — CID 114550405

IUPAC(E)-3-(benzenesulfonyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide
SMILESCC1(C)CCC(NC(=O)/C=C/S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H21NO3S/c1-16(2)10-8-13(12-16)17-15(18)9-11-21(19,20)14-6-4-3-5-7-14/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,17,18)/b11-9+
InChIKeyMYZASLOFWBFYNI-PKNBQFBNSA-N
MW307.41 g/mol
LogP2.67
Rot. Bonds4

About (E)-3-(benzenesulfonyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide

(E)-3-(benzenesulfonyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide (PubChem CID 114550405) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is (E)-3-(benzenesulfonyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(benzenesulfonyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide
PubChem CID114550405
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name(E)-3-(benzenesulfonyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide
SMILESCC1(C)CCC(NC(=O)/C=C/S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H21NO3S/c1-16(2)10-8-13(12-16)17-15(18)9-11-21(19,20)14-6-4-3-5-7-14/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,17,18)/b11-9+
InChIKeyMYZASLOFWBFYNI-PKNBQFBNSA-N
XLogP2.67
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.67
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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Related Compounds

3-(benzenesulfonyl)-N-cyclohexylprop-2-enamide
CID 76873750
(E)-N-(3,3-dimethylcyclopentyl)-3-(4-methylphenyl)prop-2-enamide
CID 114550368
(E)-N-(3,3-dimethylcyclopentyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 115880719
(E)-N-(3,3-dimethylcyclopentyl)-3-(3-methylphenyl)prop-2-enamide
CID 114550472
(E)-3-(4-bromophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide
CID 114550381
(E)-N-(3,3-dimethylcyclopentyl)-3-(2-ethoxyphenyl)prop-2-enamide
CID 114550303
N-(3,3-dimethylcyclopentyl)-4-phenylbutanamide
CID 115880624
(E)-3-(benzenesulfonyl)-N-[2-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 106364399
(E)-N-(3,3-dimethylcyclopentyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 114550449
(E)-3-(3-cyanophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide
CID 115880739
N-(3,3-dimethylcyclopentyl)-2-(2-hydroxyphenyl)acetamide
CID 113345738
2-(2-chlorophenyl)-N-(3,3-dimethylcyclopentyl)acetamide
CID 113345428

Frequently Asked Questions

What is the IUPAC name of (E)-3-(benzenesulfonyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide?
The IUPAC name of (E)-3-(benzenesulfonyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide (CID 114550405) is (E)-3-(benzenesulfonyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(benzenesulfonyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide?
The canonical SMILES for (E)-3-(benzenesulfonyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide is CC1(C)CCC(NC(=O)/C=C/S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (E)-3-(benzenesulfonyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide?
The InChIKey is MYZASLOFWBFYNI-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-16(2)10-8-13(12-16)17-15(18)9-11-21(19,20)14-6-4-3-5-7-14/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,17,18)/b11-9+.
What are the key properties of (E)-3-(benzenesulfonyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide?
(E)-3-(benzenesulfonyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide has a molecular weight of 307.41 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(benzenesulfonyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide is sourced from PubChem (CID 114550405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).