3-chloro-4-cyano-N-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide

C13H17ClN2O3S — CID 47306035

IUPAC3-chloro-4-cyano-N-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide
SMILESCCN(C(C)COC)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H17ClN2O3S/c1-4-16(10(2)9-19-3)20(17,18)12-6-5-11(8-15)13(14)7-12/h5-7,10H,4,9H2,1-3H3
InChIKeyPWXFDIBXXYQMAY-UHFFFAOYSA-N
MW316.81 g/mol
LogP2.26
Rot. Bonds6

About 3-chloro-4-cyano-N-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide

3-chloro-4-cyano-N-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide (PubChem CID 47306035) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide
PubChem CID47306035
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name3-chloro-4-cyano-N-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide
SMILESCCN(C(C)COC)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H17ClN2O3S/c1-4-16(10(2)9-19-3)20(17,18)12-6-5-11(8-15)13(14)7-12/h5-7,10H,4,9H2,1-3H3
InChIKeyPWXFDIBXXYQMAY-UHFFFAOYSA-N
XLogP2.26
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide (CID 47306035) is 3-chloro-4-cyano-N-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide is CCN(C(C)COC)S(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide?
The InChIKey is PWXFDIBXXYQMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-4-16(10(2)9-19-3)20(17,18)12-6-5-11(8-15)13(14)7-12/h5-7,10H,4,9H2,1-3H3.
What are the key properties of 3-chloro-4-cyano-N-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide?
3-chloro-4-cyano-N-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide has a molecular weight of 316.81 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 47306035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).