N-[1-(benzenesulfonyl)-2,2-dichloroethenyl]-3-methylbutanamide

C13H15Cl2NO3S — CID 3090386

IUPACN-[1-(benzenesulfonyl)-2,2-dichloroethenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=C(Cl)Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H15Cl2NO3S/c1-9(2)8-11(17)16-13(12(14)15)20(18,19)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKeyXROBHKLQDHQTJT-UHFFFAOYSA-N
MW336.24 g/mol
LogP3.23
Rot. Bonds5

About N-[1-(benzenesulfonyl)-2,2-dichloroethenyl]-3-methylbutanamide

N-[1-(benzenesulfonyl)-2,2-dichloroethenyl]-3-methylbutanamide (PubChem CID 3090386) has the molecular formula C13H15Cl2NO3S and a molecular weight of 336.24 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)-2,2-dichloroethenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)-2,2-dichloroethenyl]-3-methylbutanamide
PubChem CID3090386
Molecular FormulaC13H15Cl2NO3S
Molecular Weight336.24 g/mol
Exact Mass335.01
IUPAC NameN-[1-(benzenesulfonyl)-2,2-dichloroethenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=C(Cl)Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H15Cl2NO3S/c1-9(2)8-11(17)16-13(12(14)15)20(18,19)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKeyXROBHKLQDHQTJT-UHFFFAOYSA-N
XLogP3.23
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)-2,2-dichloroethenyl]-3-methylbutanamide?
The IUPAC name of N-[1-(benzenesulfonyl)-2,2-dichloroethenyl]-3-methylbutanamide (CID 3090386) is N-[1-(benzenesulfonyl)-2,2-dichloroethenyl]-3-methylbutanamide.
What is the SMILES notation for N-[1-(benzenesulfonyl)-2,2-dichloroethenyl]-3-methylbutanamide?
The canonical SMILES for N-[1-(benzenesulfonyl)-2,2-dichloroethenyl]-3-methylbutanamide is CC(C)CC(=O)NC(=C(Cl)Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[1-(benzenesulfonyl)-2,2-dichloroethenyl]-3-methylbutanamide?
The InChIKey is XROBHKLQDHQTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3S/c1-9(2)8-11(17)16-13(12(14)15)20(18,19)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,16,17).
What are the key properties of N-[1-(benzenesulfonyl)-2,2-dichloroethenyl]-3-methylbutanamide?
N-[1-(benzenesulfonyl)-2,2-dichloroethenyl]-3-methylbutanamide has a molecular weight of 336.24 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonyl)-2,2-dichloroethenyl]-3-methylbutanamide is sourced from PubChem (CID 3090386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).