N-[(E)-(2-chloro-6-piperazin-1-ylphenyl)methylideneamino]naphthalene-1-sulfonamide

C21H21ClN4O2S — CID 25170163

IUPACN-[(E)-(2-chloro-6-piperazin-1-ylphenyl)methylideneamino]naphthalene-1-sulfonamide
SMILESO=S(=O)(N/N=C/c1c(Cl)cccc1N1CCNCC1)c1cccc2ccccc12
InChIInChI=1S/C21H21ClN4O2S/c22-19-8-4-9-20(26-13-11-23-12-14-26)18(19)15-24-25-29(27,28)21-10-3-6-16-5-1-2-7-17(16)21/h1-10,15,23,25H,11-14H2/b24-15+
InChIKeyXZJSFVFAMQDSSW-BUVRLJJBSA-N
MW428.95 g/mol
LogP3.22
Rot. Bonds5

About N-[(E)-(2-chloro-6-piperazin-1-ylphenyl)methylideneamino]naphthalene-1-sulfonamide

N-[(E)-(2-chloro-6-piperazin-1-ylphenyl)methylideneamino]naphthalene-1-sulfonamide (PubChem CID 25170163) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is N-[(E)-(2-chloro-6-piperazin-1-ylphenyl)methylideneamino]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[(E)-(2-chloro-6-piperazin-1-ylphenyl)methylideneamino]naphthalene-1-sulfonamide
PubChem CID25170163
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC NameN-[(E)-(2-chloro-6-piperazin-1-ylphenyl)methylideneamino]naphthalene-1-sulfonamide
SMILESO=S(=O)(N/N=C/c1c(Cl)cccc1N1CCNCC1)c1cccc2ccccc12
InChIInChI=1S/C21H21ClN4O2S/c22-19-8-4-9-20(26-13-11-23-12-14-26)18(19)15-24-25-29(27,28)21-10-3-6-16-5-1-2-7-17(16)21/h1-10,15,23,25H,11-14H2/b24-15+
InChIKeyXZJSFVFAMQDSSW-BUVRLJJBSA-N
XLogP3.22
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloro-6-piperazin-1-ylphenyl)methylideneamino]naphthalene-1-sulfonamide?
The IUPAC name of N-[(E)-(2-chloro-6-piperazin-1-ylphenyl)methylideneamino]naphthalene-1-sulfonamide (CID 25170163) is N-[(E)-(2-chloro-6-piperazin-1-ylphenyl)methylideneamino]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[(E)-(2-chloro-6-piperazin-1-ylphenyl)methylideneamino]naphthalene-1-sulfonamide?
The canonical SMILES for N-[(E)-(2-chloro-6-piperazin-1-ylphenyl)methylideneamino]naphthalene-1-sulfonamide is O=S(=O)(N/N=C/c1c(Cl)cccc1N1CCNCC1)c1cccc2ccccc12.
What is the InChIKey of N-[(E)-(2-chloro-6-piperazin-1-ylphenyl)methylideneamino]naphthalene-1-sulfonamide?
The InChIKey is XZJSFVFAMQDSSW-BUVRLJJBSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c22-19-8-4-9-20(26-13-11-23-12-14-26)18(19)15-24-25-29(27,28)21-10-3-6-16-5-1-2-7-17(16)21/h1-10,15,23,25H,11-14H2/b24-15+.
What are the key properties of N-[(E)-(2-chloro-6-piperazin-1-ylphenyl)methylideneamino]naphthalene-1-sulfonamide?
N-[(E)-(2-chloro-6-piperazin-1-ylphenyl)methylideneamino]naphthalene-1-sulfonamide has a molecular weight of 428.95 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloro-6-piperazin-1-ylphenyl)methylideneamino]naphthalene-1-sulfonamide is sourced from PubChem (CID 25170163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).