4-chloro-N-[2-(dimethylamino)ethyl]-N,2,5-trimethylbenzenesulfonamide

C13H21ClN2O2S — CID 3819329

IUPAC4-chloro-N-[2-(dimethylamino)ethyl]-N,2,5-trimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CCN(C)C)c(C)cc1Cl
InChIInChI=1S/C13H21ClN2O2S/c1-10-9-13(11(2)8-12(10)14)19(17,18)16(5)7-6-15(3)4/h8-9H,6-7H2,1-5H3
InChIKeyPJNZDSVNRVLYFT-UHFFFAOYSA-N
MW304.84 g/mol
LogP2.14
Rot. Bonds5

About 4-chloro-N-[2-(dimethylamino)ethyl]-N,2,5-trimethylbenzenesulfonamide

4-chloro-N-[2-(dimethylamino)ethyl]-N,2,5-trimethylbenzenesulfonamide (PubChem CID 3819329) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is 4-chloro-N-[2-(dimethylamino)ethyl]-N,2,5-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(dimethylamino)ethyl]-N,2,5-trimethylbenzenesulfonamide
PubChem CID3819329
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC Name4-chloro-N-[2-(dimethylamino)ethyl]-N,2,5-trimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CCN(C)C)c(C)cc1Cl
InChIInChI=1S/C13H21ClN2O2S/c1-10-9-13(11(2)8-12(10)14)19(17,18)16(5)7-6-15(3)4/h8-9H,6-7H2,1-5H3
InChIKeyPJNZDSVNRVLYFT-UHFFFAOYSA-N
XLogP2.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(dimethylamino)ethyl]-N,2,5-trimethylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(dimethylamino)ethyl]-N,2,5-trimethylbenzenesulfonamide (CID 3819329) is 4-chloro-N-[2-(dimethylamino)ethyl]-N,2,5-trimethylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(dimethylamino)ethyl]-N,2,5-trimethylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(dimethylamino)ethyl]-N,2,5-trimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)CCN(C)C)c(C)cc1Cl.
What is the InChIKey of 4-chloro-N-[2-(dimethylamino)ethyl]-N,2,5-trimethylbenzenesulfonamide?
The InChIKey is PJNZDSVNRVLYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S/c1-10-9-13(11(2)8-12(10)14)19(17,18)16(5)7-6-15(3)4/h8-9H,6-7H2,1-5H3.
What are the key properties of 4-chloro-N-[2-(dimethylamino)ethyl]-N,2,5-trimethylbenzenesulfonamide?
4-chloro-N-[2-(dimethylamino)ethyl]-N,2,5-trimethylbenzenesulfonamide has a molecular weight of 304.84 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(dimethylamino)ethyl]-N,2,5-trimethylbenzenesulfonamide is sourced from PubChem (CID 3819329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).