4-chloro-3-[1-(1-methylpiperidin-4-yl)ethylamino]benzenesulfonamide

C14H22ClN3O2S — CID 43745782

IUPAC4-chloro-3-[1-(1-methylpiperidin-4-yl)ethylamino]benzenesulfonamide
SMILESCC(Nc1cc(S(N)(=O)=O)ccc1Cl)C1CCN(C)CC1
InChIInChI=1S/C14H22ClN3O2S/c1-10(11-5-7-18(2)8-6-11)17-14-9-12(21(16,19)20)3-4-13(14)15/h3-4,9-11,17H,5-8H2,1-2H3,(H2,16,19,20)
InChIKeyIDWJSDNKGVZBCO-UHFFFAOYSA-N
MW331.87 g/mol
LogP2.13
Rot. Bonds4

About 4-chloro-3-[1-(1-methylpiperidin-4-yl)ethylamino]benzenesulfonamide

4-chloro-3-[1-(1-methylpiperidin-4-yl)ethylamino]benzenesulfonamide (PubChem CID 43745782) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is 4-chloro-3-[1-(1-methylpiperidin-4-yl)ethylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-[1-(1-methylpiperidin-4-yl)ethylamino]benzenesulfonamide
PubChem CID43745782
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name4-chloro-3-[1-(1-methylpiperidin-4-yl)ethylamino]benzenesulfonamide
SMILESCC(Nc1cc(S(N)(=O)=O)ccc1Cl)C1CCN(C)CC1
InChIInChI=1S/C14H22ClN3O2S/c1-10(11-5-7-18(2)8-6-11)17-14-9-12(21(16,19)20)3-4-13(14)15/h3-4,9-11,17H,5-8H2,1-2H3,(H2,16,19,20)
InChIKeyIDWJSDNKGVZBCO-UHFFFAOYSA-N
XLogP2.13
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[1-(1-methylpiperidin-4-yl)ethylamino]benzenesulfonamide?
The IUPAC name of 4-chloro-3-[1-(1-methylpiperidin-4-yl)ethylamino]benzenesulfonamide (CID 43745782) is 4-chloro-3-[1-(1-methylpiperidin-4-yl)ethylamino]benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-[1-(1-methylpiperidin-4-yl)ethylamino]benzenesulfonamide?
The canonical SMILES for 4-chloro-3-[1-(1-methylpiperidin-4-yl)ethylamino]benzenesulfonamide is CC(Nc1cc(S(N)(=O)=O)ccc1Cl)C1CCN(C)CC1.
What is the InChIKey of 4-chloro-3-[1-(1-methylpiperidin-4-yl)ethylamino]benzenesulfonamide?
The InChIKey is IDWJSDNKGVZBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-10(11-5-7-18(2)8-6-11)17-14-9-12(21(16,19)20)3-4-13(14)15/h3-4,9-11,17H,5-8H2,1-2H3,(H2,16,19,20).
What are the key properties of 4-chloro-3-[1-(1-methylpiperidin-4-yl)ethylamino]benzenesulfonamide?
4-chloro-3-[1-(1-methylpiperidin-4-yl)ethylamino]benzenesulfonamide has a molecular weight of 331.87 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[1-(1-methylpiperidin-4-yl)ethylamino]benzenesulfonamide is sourced from PubChem (CID 43745782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).