N-[5-acetyl-2-(benzenesulfonyl)cyclohexen-1-yl]acetamide

C16H19NO4S — CID 10710912

IUPACN-[5-acetyl-2-(benzenesulfonyl)cyclohexen-1-yl]acetamide
SMILESCC(=O)NC1=C(S(=O)(=O)c2ccccc2)CCC(C(C)=O)C1
InChIInChI=1S/C16H19NO4S/c1-11(18)13-8-9-16(15(10-13)17-12(2)19)22(20,21)14-6-4-3-5-7-14/h3-7,13H,8-10H2,1-2H3,(H,17,19)
InChIKeyVYMNXVAMKROPKJ-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.20
Rot. Bonds4

About N-[5-acetyl-2-(benzenesulfonyl)cyclohexen-1-yl]acetamide

N-[5-acetyl-2-(benzenesulfonyl)cyclohexen-1-yl]acetamide (PubChem CID 10710912) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is N-[5-acetyl-2-(benzenesulfonyl)cyclohexen-1-yl]acetamide.

Molecular Properties

Compound NameN-[5-acetyl-2-(benzenesulfonyl)cyclohexen-1-yl]acetamide
PubChem CID10710912
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC NameN-[5-acetyl-2-(benzenesulfonyl)cyclohexen-1-yl]acetamide
SMILESCC(=O)NC1=C(S(=O)(=O)c2ccccc2)CCC(C(C)=O)C1
InChIInChI=1S/C16H19NO4S/c1-11(18)13-8-9-16(15(10-13)17-12(2)19)22(20,21)14-6-4-3-5-7-14/h3-7,13H,8-10H2,1-2H3,(H,17,19)
InChIKeyVYMNXVAMKROPKJ-UHFFFAOYSA-N
XLogP2.20
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-acetyl-2-(benzenesulfonyl)cyclohexen-1-yl]acetamide?
The IUPAC name of N-[5-acetyl-2-(benzenesulfonyl)cyclohexen-1-yl]acetamide (CID 10710912) is N-[5-acetyl-2-(benzenesulfonyl)cyclohexen-1-yl]acetamide.
What is the SMILES notation for N-[5-acetyl-2-(benzenesulfonyl)cyclohexen-1-yl]acetamide?
The canonical SMILES for N-[5-acetyl-2-(benzenesulfonyl)cyclohexen-1-yl]acetamide is CC(=O)NC1=C(S(=O)(=O)c2ccccc2)CCC(C(C)=O)C1.
What is the InChIKey of N-[5-acetyl-2-(benzenesulfonyl)cyclohexen-1-yl]acetamide?
The InChIKey is VYMNXVAMKROPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-11(18)13-8-9-16(15(10-13)17-12(2)19)22(20,21)14-6-4-3-5-7-14/h3-7,13H,8-10H2,1-2H3,(H,17,19).
What are the key properties of N-[5-acetyl-2-(benzenesulfonyl)cyclohexen-1-yl]acetamide?
N-[5-acetyl-2-(benzenesulfonyl)cyclohexen-1-yl]acetamide has a molecular weight of 321.40 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-acetyl-2-(benzenesulfonyl)cyclohexen-1-yl]acetamide is sourced from PubChem (CID 10710912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).