N-butan-2-yl-3-chloro-4-cyano-N-(2-methoxyethyl)benzenesulfonamide

C14H19ClN2O3S — CID 47065100

IUPACN-butan-2-yl-3-chloro-4-cyano-N-(2-methoxyethyl)benzenesulfonamide
SMILESCCC(C)N(CCOC)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H19ClN2O3S/c1-4-11(2)17(7-8-20-3)21(18,19)13-6-5-12(10-16)14(15)9-13/h5-6,9,11H,4,7-8H2,1-3H3
InChIKeyROVWKGUSAIQZNL-UHFFFAOYSA-N
MW330.84 g/mol
LogP2.65
Rot. Bonds7

About N-butan-2-yl-3-chloro-4-cyano-N-(2-methoxyethyl)benzenesulfonamide

N-butan-2-yl-3-chloro-4-cyano-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 47065100) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is N-butan-2-yl-3-chloro-4-cyano-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-3-chloro-4-cyano-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID47065100
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC NameN-butan-2-yl-3-chloro-4-cyano-N-(2-methoxyethyl)benzenesulfonamide
SMILESCCC(C)N(CCOC)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H19ClN2O3S/c1-4-11(2)17(7-8-20-3)21(18,19)13-6-5-12(10-16)14(15)9-13/h5-6,9,11H,4,7-8H2,1-3H3
InChIKeyROVWKGUSAIQZNL-UHFFFAOYSA-N
XLogP2.65
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-chloro-4-cyano-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of N-butan-2-yl-3-chloro-4-cyano-N-(2-methoxyethyl)benzenesulfonamide (CID 47065100) is N-butan-2-yl-3-chloro-4-cyano-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for N-butan-2-yl-3-chloro-4-cyano-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for N-butan-2-yl-3-chloro-4-cyano-N-(2-methoxyethyl)benzenesulfonamide is CCC(C)N(CCOC)S(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-butan-2-yl-3-chloro-4-cyano-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is ROVWKGUSAIQZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-4-11(2)17(7-8-20-3)21(18,19)13-6-5-12(10-16)14(15)9-13/h5-6,9,11H,4,7-8H2,1-3H3.
What are the key properties of N-butan-2-yl-3-chloro-4-cyano-N-(2-methoxyethyl)benzenesulfonamide?
N-butan-2-yl-3-chloro-4-cyano-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 330.84 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-chloro-4-cyano-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 47065100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).