4-(4-piperazin-1-ylnaphthalen-1-yl)sulfonylaniline;hydrochloride

C20H22ClN3O2S — CID 45263161

IUPAC4-(4-piperazin-1-ylnaphthalen-1-yl)sulfonylaniline;hydrochloride
SMILESCl.Nc1ccc(S(=O)(=O)c2ccc(N3CCNCC3)c3ccccc23)cc1
InChIInChI=1S/C20H21N3O2S.ClH/c21-15-5-7-16(8-6-15)26(24,25)20-10-9-19(23-13-11-22-12-14-23)17-3-1-2-4-18(17)20;/h1-10,22H,11-14,21H2;1H
InChIKeyRUFZODXYDCUFTD-UHFFFAOYSA-N
MW403.94 g/mol
LogP3.09
Rot. Bonds3

About 4-(4-piperazin-1-ylnaphthalen-1-yl)sulfonylaniline;hydrochloride

4-(4-piperazin-1-ylnaphthalen-1-yl)sulfonylaniline;hydrochloride (PubChem CID 45263161) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is 4-(4-piperazin-1-ylnaphthalen-1-yl)sulfonylaniline;hydrochloride.

Molecular Properties

Compound Name4-(4-piperazin-1-ylnaphthalen-1-yl)sulfonylaniline;hydrochloride
PubChem CID45263161
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Name4-(4-piperazin-1-ylnaphthalen-1-yl)sulfonylaniline;hydrochloride
SMILESCl.Nc1ccc(S(=O)(=O)c2ccc(N3CCNCC3)c3ccccc23)cc1
InChIInChI=1S/C20H21N3O2S.ClH/c21-15-5-7-16(8-6-15)26(24,25)20-10-9-19(23-13-11-22-12-14-23)17-3-1-2-4-18(17)20;/h1-10,22H,11-14,21H2;1H
InChIKeyRUFZODXYDCUFTD-UHFFFAOYSA-N
XLogP3.09
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Monodansylcadaverine
CID 4247
Ammonium 1-anilinonaphthalene-8-sulfonate
CID 120066
Dansylethylenediamine
CID 161851
1-Methoxy-4-(4-naphthalen-1-ylsulfonylphenyl)piperazine
CID 44398571
N-(3-(4-phenylpiperazin-1-yl)propyl)naphthalene-2-sulfonamide
CID 42389129
Naphthalene-2-sulfonic acid {3-[4-(3-trifluoromethylphenyl)-piperazin-1-yl]-propyl}-amide
CID 42635204
Edans
CID 92329
5-(dimethylamino)-N-[3-(methylamino)-1-phenylpropyl]naphthalene-1-sulfonamide
CID 10408519
3-[5-(4-Phenylpiperazin-1-yl)pentyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 11259115
3-[4-(4-Phenylpiperazin-1-yl)butyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 11327643
3-[6-(4-Phenylpiperazin-1-yl)hexyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 11385380
1-[4-(Benzenesulfonyl)naphthalen-1-yl]piperazine;oxalic acid
CID 44390035

Frequently Asked Questions

What is the IUPAC name of 4-(4-piperazin-1-ylnaphthalen-1-yl)sulfonylaniline;hydrochloride?
The IUPAC name of 4-(4-piperazin-1-ylnaphthalen-1-yl)sulfonylaniline;hydrochloride (CID 45263161) is 4-(4-piperazin-1-ylnaphthalen-1-yl)sulfonylaniline;hydrochloride.
What is the SMILES notation for 4-(4-piperazin-1-ylnaphthalen-1-yl)sulfonylaniline;hydrochloride?
The canonical SMILES for 4-(4-piperazin-1-ylnaphthalen-1-yl)sulfonylaniline;hydrochloride is Cl.Nc1ccc(S(=O)(=O)c2ccc(N3CCNCC3)c3ccccc23)cc1.
What is the InChIKey of 4-(4-piperazin-1-ylnaphthalen-1-yl)sulfonylaniline;hydrochloride?
The InChIKey is RUFZODXYDCUFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S.ClH/c21-15-5-7-16(8-6-15)26(24,25)20-10-9-19(23-13-11-22-12-14-23)17-3-1-2-4-18(17)20;/h1-10,22H,11-14,21H2;1H.
What are the key properties of 4-(4-piperazin-1-ylnaphthalen-1-yl)sulfonylaniline;hydrochloride?
4-(4-piperazin-1-ylnaphthalen-1-yl)sulfonylaniline;hydrochloride has a molecular weight of 403.94 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-piperazin-1-ylnaphthalen-1-yl)sulfonylaniline;hydrochloride is sourced from PubChem (CID 45263161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).