S-(5-chloroquinolin-8-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate

C19H17ClN2O3S2 — CID 139607757

IUPACS-(5-chloroquinolin-8-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Sc2ccc(Cl)c3cccnc23)cc1
InChIInChI=1S/C19H17ClN2O3S2/c1-12-5-7-14(8-6-12)27(24,25)22-13(2)19(23)26-17-10-9-16(20)15-4-3-11-21-18(15)17/h3-11,13,22H,1-2H3/t13-/m0/s1
InChIKeyQVBBMLZABFOHHL-ZDUSSCGKSA-N
MW420.94 g/mol
LogP4.18
Rot. Bonds5

About S-(5-chloroquinolin-8-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate

S-(5-chloroquinolin-8-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate (PubChem CID 139607757) has the molecular formula C19H17ClN2O3S2 and a molecular weight of 420.94 g/mol. Its IUPAC name is S-(5-chloroquinolin-8-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate.

Molecular Properties

Compound NameS-(5-chloroquinolin-8-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate
PubChem CID139607757
Molecular FormulaC19H17ClN2O3S2
Molecular Weight420.94 g/mol
Exact Mass420.04
IUPAC NameS-(5-chloroquinolin-8-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Sc2ccc(Cl)c3cccnc23)cc1
InChIInChI=1S/C19H17ClN2O3S2/c1-12-5-7-14(8-6-12)27(24,25)22-13(2)19(23)26-17-10-9-16(20)15-4-3-11-21-18(15)17/h3-11,13,22H,1-2H3/t13-/m0/s1
InChIKeyQVBBMLZABFOHHL-ZDUSSCGKSA-N
XLogP4.18
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(5-chloroquinolin-8-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate?
The IUPAC name of S-(5-chloroquinolin-8-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate (CID 139607757) is S-(5-chloroquinolin-8-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate.
What is the SMILES notation for S-(5-chloroquinolin-8-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate?
The canonical SMILES for S-(5-chloroquinolin-8-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate is Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Sc2ccc(Cl)c3cccnc23)cc1.
What is the InChIKey of S-(5-chloroquinolin-8-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate?
The InChIKey is QVBBMLZABFOHHL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17ClN2O3S2/c1-12-5-7-14(8-6-12)27(24,25)22-13(2)19(23)26-17-10-9-16(20)15-4-3-11-21-18(15)17/h3-11,13,22H,1-2H3/t13-/m0/s1.
What are the key properties of S-(5-chloroquinolin-8-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate?
S-(5-chloroquinolin-8-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate has a molecular weight of 420.94 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-chloroquinolin-8-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate is sourced from PubChem (CID 139607757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).