N-[2-[butan-2-yl(methyl)amino]ethyl]-4-chloro-2-methylbenzenesulfonamide

C14H23ClN2O2S — CID 56541818

IUPACN-[2-[butan-2-yl(methyl)amino]ethyl]-4-chloro-2-methylbenzenesulfonamide
SMILESCCC(C)N(C)CCNS(=O)(=O)c1ccc(Cl)cc1C
InChIInChI=1S/C14H23ClN2O2S/c1-5-12(3)17(4)9-8-16-20(18,19)14-7-6-13(15)10-11(14)2/h6-7,10,12,16H,5,8-9H2,1-4H3
InChIKeyDWMVLFHINXOITM-UHFFFAOYSA-N
MW318.87 g/mol
LogP2.66
Rot. Bonds7

About N-[2-[butan-2-yl(methyl)amino]ethyl]-4-chloro-2-methylbenzenesulfonamide

N-[2-[butan-2-yl(methyl)amino]ethyl]-4-chloro-2-methylbenzenesulfonamide (PubChem CID 56541818) has the molecular formula C14H23ClN2O2S and a molecular weight of 318.87 g/mol. Its IUPAC name is N-[2-[butan-2-yl(methyl)amino]ethyl]-4-chloro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[butan-2-yl(methyl)amino]ethyl]-4-chloro-2-methylbenzenesulfonamide
PubChem CID56541818
Molecular FormulaC14H23ClN2O2S
Molecular Weight318.87 g/mol
Exact Mass318.12
IUPAC NameN-[2-[butan-2-yl(methyl)amino]ethyl]-4-chloro-2-methylbenzenesulfonamide
SMILESCCC(C)N(C)CCNS(=O)(=O)c1ccc(Cl)cc1C
InChIInChI=1S/C14H23ClN2O2S/c1-5-12(3)17(4)9-8-16-20(18,19)14-7-6-13(15)10-11(14)2/h6-7,10,12,16H,5,8-9H2,1-4H3
InChIKeyDWMVLFHINXOITM-UHFFFAOYSA-N
XLogP2.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[butan-2-yl(methyl)amino]ethyl]-4-chloro-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-[butan-2-yl(methyl)amino]ethyl]-4-chloro-2-methylbenzenesulfonamide (CID 56541818) is N-[2-[butan-2-yl(methyl)amino]ethyl]-4-chloro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[butan-2-yl(methyl)amino]ethyl]-4-chloro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[butan-2-yl(methyl)amino]ethyl]-4-chloro-2-methylbenzenesulfonamide is CCC(C)N(C)CCNS(=O)(=O)c1ccc(Cl)cc1C.
What is the InChIKey of N-[2-[butan-2-yl(methyl)amino]ethyl]-4-chloro-2-methylbenzenesulfonamide?
The InChIKey is DWMVLFHINXOITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O2S/c1-5-12(3)17(4)9-8-16-20(18,19)14-7-6-13(15)10-11(14)2/h6-7,10,12,16H,5,8-9H2,1-4H3.
What are the key properties of N-[2-[butan-2-yl(methyl)amino]ethyl]-4-chloro-2-methylbenzenesulfonamide?
N-[2-[butan-2-yl(methyl)amino]ethyl]-4-chloro-2-methylbenzenesulfonamide has a molecular weight of 318.87 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butan-2-yl(methyl)amino]ethyl]-4-chloro-2-methylbenzenesulfonamide is sourced from PubChem (CID 56541818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).