4-chloro-N-(3-methylsulfonylpropyl)phthalazin-1-amine

C12H14ClN3O2S — CID 62142339

IUPAC4-chloro-N-(3-methylsulfonylpropyl)phthalazin-1-amine
SMILESCS(=O)(=O)CCCNc1nnc(Cl)c2ccccc12
InChIInChI=1S/C12H14ClN3O2S/c1-19(17,18)8-4-7-14-12-10-6-3-2-5-9(10)11(13)15-16-12/h2-3,5-6H,4,7-8H2,1H3,(H,14,16)
InChIKeyZGTZECQMSNVFQS-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.13
Rot. Bonds5

About 4-chloro-N-(3-methylsulfonylpropyl)phthalazin-1-amine

4-chloro-N-(3-methylsulfonylpropyl)phthalazin-1-amine (PubChem CID 62142339) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 4-chloro-N-(3-methylsulfonylpropyl)phthalazin-1-amine.

Molecular Properties

Compound Name4-chloro-N-(3-methylsulfonylpropyl)phthalazin-1-amine
PubChem CID62142339
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name4-chloro-N-(3-methylsulfonylpropyl)phthalazin-1-amine
SMILESCS(=O)(=O)CCCNc1nnc(Cl)c2ccccc12
InChIInChI=1S/C12H14ClN3O2S/c1-19(17,18)8-4-7-14-12-10-6-3-2-5-9(10)11(13)15-16-12/h2-3,5-6H,4,7-8H2,1H3,(H,14,16)
InChIKeyZGTZECQMSNVFQS-UHFFFAOYSA-N
XLogP2.13
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chlorophthalazin-1-yl)amino]butanamide
CID 62141912
4-chloro-N-ethylphthalazin-1-amine
CID 62140798
4-N-(3-methylsulfonylpropyl)quinazoline-2,4-diamine
CID 80812152
4-chloro-N-(3-morpholin-4-ylpropyl)phthalazin-1-amine
CID 62141191
4-chloro-N-(3-methylsulfanylbutyl)phthalazin-1-amine
CID 113494204
N-but-2-ynyl-4-chlorophthalazin-1-amine
CID 106195800
N-tert-butyl-2-[(4-chlorophthalazin-1-yl)amino]acetamide
CID 115356830
4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]phthalazin-1-amine
CID 114188163
4-chloro-N-(2-prop-2-enoxyethyl)phthalazin-1-amine
CID 114265063
4-[(4-chlorophthalazin-1-yl)amino]-3-methylbutan-1-ol
CID 66108447
N'-(4-chlorobenzo[g]phthalazin-1-yl)-N-[3-[(4-chlorobenzo[g]phthalazin-1-yl)amino]propyl]propane-1,3-diamine
CID 10053429
2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine
CID 18334911

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methylsulfonylpropyl)phthalazin-1-amine?
The IUPAC name of 4-chloro-N-(3-methylsulfonylpropyl)phthalazin-1-amine (CID 62142339) is 4-chloro-N-(3-methylsulfonylpropyl)phthalazin-1-amine.
What is the SMILES notation for 4-chloro-N-(3-methylsulfonylpropyl)phthalazin-1-amine?
The canonical SMILES for 4-chloro-N-(3-methylsulfonylpropyl)phthalazin-1-amine is CS(=O)(=O)CCCNc1nnc(Cl)c2ccccc12.
What is the InChIKey of 4-chloro-N-(3-methylsulfonylpropyl)phthalazin-1-amine?
The InChIKey is ZGTZECQMSNVFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-19(17,18)8-4-7-14-12-10-6-3-2-5-9(10)11(13)15-16-12/h2-3,5-6H,4,7-8H2,1H3,(H,14,16).
What are the key properties of 4-chloro-N-(3-methylsulfonylpropyl)phthalazin-1-amine?
4-chloro-N-(3-methylsulfonylpropyl)phthalazin-1-amine has a molecular weight of 299.78 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methylsulfonylpropyl)phthalazin-1-amine is sourced from PubChem (CID 62142339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).