N-[2-(4-amino-2-propylpyrazolo[3,4-c]quinolin-1-yl)ethyl]-3-chloropropane-1-sulfonamide

C18H24ClN5O2S — CID 66958452

IUPACN-[2-(4-amino-2-propylpyrazolo[3,4-c]quinolin-1-yl)ethyl]-3-chloropropane-1-sulfonamide
SMILESCCCn1nc2c(N)nc3ccccc3c2c1CCNS(=O)(=O)CCCCl
InChIInChI=1S/C18H24ClN5O2S/c1-2-11-24-15(8-10-21-27(25,26)12-5-9-19)16-13-6-3-4-7-14(13)22-18(20)17(16)23-24/h3-4,6-7,21H,2,5,8-12H2,1H3,(H2,20,22)
InChIKeyLWQUQEPOGKJDET-UHFFFAOYSA-N
MW409.94 g/mol
LogP2.67
Rot. Bonds9

About N-[2-(4-amino-2-propylpyrazolo[3,4-c]quinolin-1-yl)ethyl]-3-chloropropane-1-sulfonamide

N-[2-(4-amino-2-propylpyrazolo[3,4-c]quinolin-1-yl)ethyl]-3-chloropropane-1-sulfonamide (PubChem CID 66958452) has the molecular formula C18H24ClN5O2S and a molecular weight of 409.94 g/mol. Its IUPAC name is N-[2-(4-amino-2-propylpyrazolo[3,4-c]quinolin-1-yl)ethyl]-3-chloropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-amino-2-propylpyrazolo[3,4-c]quinolin-1-yl)ethyl]-3-chloropropane-1-sulfonamide
PubChem CID66958452
Molecular FormulaC18H24ClN5O2S
Molecular Weight409.94 g/mol
Exact Mass409.13
IUPAC NameN-[2-(4-amino-2-propylpyrazolo[3,4-c]quinolin-1-yl)ethyl]-3-chloropropane-1-sulfonamide
SMILESCCCn1nc2c(N)nc3ccccc3c2c1CCNS(=O)(=O)CCCCl
InChIInChI=1S/C18H24ClN5O2S/c1-2-11-24-15(8-10-21-27(25,26)12-5-9-19)16-13-6-3-4-7-14(13)22-18(20)17(16)23-24/h3-4,6-7,21H,2,5,8-12H2,1H3,(H2,20,22)
InChIKeyLWQUQEPOGKJDET-UHFFFAOYSA-N
XLogP2.67
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-amino-2-propylpyrazolo[3,4-c]quinolin-1-yl)ethyl]-3-chloropropane-1-sulfonamide?
The IUPAC name of N-[2-(4-amino-2-propylpyrazolo[3,4-c]quinolin-1-yl)ethyl]-3-chloropropane-1-sulfonamide (CID 66958452) is N-[2-(4-amino-2-propylpyrazolo[3,4-c]quinolin-1-yl)ethyl]-3-chloropropane-1-sulfonamide.
What is the SMILES notation for N-[2-(4-amino-2-propylpyrazolo[3,4-c]quinolin-1-yl)ethyl]-3-chloropropane-1-sulfonamide?
The canonical SMILES for N-[2-(4-amino-2-propylpyrazolo[3,4-c]quinolin-1-yl)ethyl]-3-chloropropane-1-sulfonamide is CCCn1nc2c(N)nc3ccccc3c2c1CCNS(=O)(=O)CCCCl.
What is the InChIKey of N-[2-(4-amino-2-propylpyrazolo[3,4-c]quinolin-1-yl)ethyl]-3-chloropropane-1-sulfonamide?
The InChIKey is LWQUQEPOGKJDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O2S/c1-2-11-24-15(8-10-21-27(25,26)12-5-9-19)16-13-6-3-4-7-14(13)22-18(20)17(16)23-24/h3-4,6-7,21H,2,5,8-12H2,1H3,(H2,20,22).
What are the key properties of N-[2-(4-amino-2-propylpyrazolo[3,4-c]quinolin-1-yl)ethyl]-3-chloropropane-1-sulfonamide?
N-[2-(4-amino-2-propylpyrazolo[3,4-c]quinolin-1-yl)ethyl]-3-chloropropane-1-sulfonamide has a molecular weight of 409.94 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-amino-2-propylpyrazolo[3,4-c]quinolin-1-yl)ethyl]-3-chloropropane-1-sulfonamide is sourced from PubChem (CID 66958452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).