N-benzyl-5-[(1-ethylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;dihydrochloride

C24H31Cl2N3O2S — CID 164609026

IUPACN-benzyl-5-[(1-ethylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;dihydrochloride
SMILESCCN1CCC(Nc2cccc3c(S(=O)(=O)NCc4ccccc4)cccc23)CC1.Cl.Cl
InChIInChI=1S/C24H29N3O2S.2ClH/c1-2-27-16-14-20(15-17-27)26-23-12-6-11-22-21(23)10-7-13-24(22)30(28,29)25-18-19-8-4-3-5-9-19;;/h3-13,20,25-26H,2,14-18H2,1H3;2*1H
InChIKeyDFEQNALGJVUAJT-UHFFFAOYSA-N
MW496.50 g/mol
LogP5.06
Rot. Bonds7

About N-benzyl-5-[(1-ethylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;dihydrochloride

N-benzyl-5-[(1-ethylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;dihydrochloride (PubChem CID 164609026) has the molecular formula C24H31Cl2N3O2S and a molecular weight of 496.50 g/mol. Its IUPAC name is N-benzyl-5-[(1-ethylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-benzyl-5-[(1-ethylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;dihydrochloride
PubChem CID164609026
Molecular FormulaC24H31Cl2N3O2S
Molecular Weight496.50 g/mol
Exact Mass495.15
IUPAC NameN-benzyl-5-[(1-ethylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;dihydrochloride
SMILESCCN1CCC(Nc2cccc3c(S(=O)(=O)NCc4ccccc4)cccc23)CC1.Cl.Cl
InChIInChI=1S/C24H29N3O2S.2ClH/c1-2-27-16-14-20(15-17-27)26-23-12-6-11-22-21(23)10-7-13-24(22)30(28,29)25-18-19-8-4-3-5-9-19;;/h3-13,20,25-26H,2,14-18H2,1H3;2*1H
InChIKeyDFEQNALGJVUAJT-UHFFFAOYSA-N
XLogP5.06
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.50
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(1-ethylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;dihydrochloride?
The IUPAC name of N-benzyl-5-[(1-ethylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;dihydrochloride (CID 164609026) is N-benzyl-5-[(1-ethylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;dihydrochloride.
What is the SMILES notation for N-benzyl-5-[(1-ethylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;dihydrochloride?
The canonical SMILES for N-benzyl-5-[(1-ethylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;dihydrochloride is CCN1CCC(Nc2cccc3c(S(=O)(=O)NCc4ccccc4)cccc23)CC1.Cl.Cl.
What is the InChIKey of N-benzyl-5-[(1-ethylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;dihydrochloride?
The InChIKey is DFEQNALGJVUAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S.2ClH/c1-2-27-16-14-20(15-17-27)26-23-12-6-11-22-21(23)10-7-13-24(22)30(28,29)25-18-19-8-4-3-5-9-19;;/h3-13,20,25-26H,2,14-18H2,1H3;2*1H.
What are the key properties of N-benzyl-5-[(1-ethylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;dihydrochloride?
N-benzyl-5-[(1-ethylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;dihydrochloride has a molecular weight of 496.50 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(1-ethylpiperidin-4-yl)amino]naphthalene-1-sulfonamide;dihydrochloride is sourced from PubChem (CID 164609026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).