3-chloro-4-cyano-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide

C17H26ClN3O2S — CID 52708051

IUPAC3-chloro-4-cyano-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCCN(CC)CCN(CC(C)C)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H26ClN3O2S/c1-5-20(6-2)9-10-21(13-14(3)4)24(22,23)16-8-7-15(12-19)17(18)11-16/h7-8,11,14H,5-6,9-10,13H2,1-4H3
InChIKeyXVGHPMWCWCAHPT-UHFFFAOYSA-N
MW371.93 g/mol
LogP3.20
Rot. Bonds9

About 3-chloro-4-cyano-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide

3-chloro-4-cyano-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 52708051) has the molecular formula C17H26ClN3O2S and a molecular weight of 371.93 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID52708051
Molecular FormulaC17H26ClN3O2S
Molecular Weight371.93 g/mol
Exact Mass371.14
IUPAC Name3-chloro-4-cyano-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCCN(CC)CCN(CC(C)C)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H26ClN3O2S/c1-5-20(6-2)9-10-21(13-14(3)4)24(22,23)16-8-7-15(12-19)17(18)11-16/h7-8,11,14H,5-6,9-10,13H2,1-4H3
InChIKeyXVGHPMWCWCAHPT-UHFFFAOYSA-N
XLogP3.20
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.93
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 115591030
3-cyano-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 60539740
3-chloro-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102993327
3-chloro-4-cyano-N-ethyl-N-prop-2-ynylbenzenesulfonamide
CID 112686413
4-cyano-3-methyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 106833094
3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide
CID 112687657
3-acetyl-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 60539379
3-chloro-4-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 115588788
2-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 115582147
3-chloro-4-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 115591023
3-chloro-4-cyano-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 113356116
3-amino-4-chloro-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 61138875

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide (CID 52708051) is 3-chloro-4-cyano-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide is CCN(CC)CCN(CC(C)C)S(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is XVGHPMWCWCAHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O2S/c1-5-20(6-2)9-10-21(13-14(3)4)24(22,23)16-8-7-15(12-19)17(18)11-16/h7-8,11,14H,5-6,9-10,13H2,1-4H3.
What are the key properties of 3-chloro-4-cyano-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide?
3-chloro-4-cyano-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 371.93 g/mol, XLogP of 3.20, 9 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-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 52708051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).