methyl (3S)-3-[(8-chloroquinolin-5-yl)sulfonylamino]-3-cyclopropylpropanoate

C16H17ClN2O4S — CID 96535954

IUPACmethyl (3S)-3-[(8-chloroquinolin-5-yl)sulfonylamino]-3-cyclopropylpropanoate
SMILESCOC(=O)C[C@H](NS(=O)(=O)c1ccc(Cl)c2ncccc12)C1CC1
InChIInChI=1S/C16H17ClN2O4S/c1-23-15(20)9-13(10-4-5-10)19-24(21,22)14-7-6-12(17)16-11(14)3-2-8-18-16/h2-3,6-8,10,13,19H,4-5,9H2,1H3/t13-/m0/s1
InChIKeyVOYCJSVCKMJSLM-ZDUSSCGKSA-N
MW368.84 g/mol
LogP2.51
Rot. Bonds6

About methyl (3S)-3-[(8-chloroquinolin-5-yl)sulfonylamino]-3-cyclopropylpropanoate

methyl (3S)-3-[(8-chloroquinolin-5-yl)sulfonylamino]-3-cyclopropylpropanoate (PubChem CID 96535954) has the molecular formula C16H17ClN2O4S and a molecular weight of 368.84 g/mol. Its IUPAC name is methyl (3S)-3-[(8-chloroquinolin-5-yl)sulfonylamino]-3-cyclopropylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(8-chloroquinolin-5-yl)sulfonylamino]-3-cyclopropylpropanoate
PubChem CID96535954
Molecular FormulaC16H17ClN2O4S
Molecular Weight368.84 g/mol
Exact Mass368.06
IUPAC Namemethyl (3S)-3-[(8-chloroquinolin-5-yl)sulfonylamino]-3-cyclopropylpropanoate
SMILESCOC(=O)C[C@H](NS(=O)(=O)c1ccc(Cl)c2ncccc12)C1CC1
InChIInChI=1S/C16H17ClN2O4S/c1-23-15(20)9-13(10-4-5-10)19-24(21,22)14-7-6-12(17)16-11(14)3-2-8-18-16/h2-3,6-8,10,13,19H,4-5,9H2,1H3/t13-/m0/s1
InChIKeyVOYCJSVCKMJSLM-ZDUSSCGKSA-N
XLogP2.51
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(8-chloroquinolin-5-yl)sulfonylamino]-3-cyclopropylpropanoate?
The IUPAC name of methyl (3S)-3-[(8-chloroquinolin-5-yl)sulfonylamino]-3-cyclopropylpropanoate (CID 96535954) is methyl (3S)-3-[(8-chloroquinolin-5-yl)sulfonylamino]-3-cyclopropylpropanoate.
What is the SMILES notation for methyl (3S)-3-[(8-chloroquinolin-5-yl)sulfonylamino]-3-cyclopropylpropanoate?
The canonical SMILES for methyl (3S)-3-[(8-chloroquinolin-5-yl)sulfonylamino]-3-cyclopropylpropanoate is COC(=O)C[C@H](NS(=O)(=O)c1ccc(Cl)c2ncccc12)C1CC1.
What is the InChIKey of methyl (3S)-3-[(8-chloroquinolin-5-yl)sulfonylamino]-3-cyclopropylpropanoate?
The InChIKey is VOYCJSVCKMJSLM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17ClN2O4S/c1-23-15(20)9-13(10-4-5-10)19-24(21,22)14-7-6-12(17)16-11(14)3-2-8-18-16/h2-3,6-8,10,13,19H,4-5,9H2,1H3/t13-/m0/s1.
What are the key properties of methyl (3S)-3-[(8-chloroquinolin-5-yl)sulfonylamino]-3-cyclopropylpropanoate?
methyl (3S)-3-[(8-chloroquinolin-5-yl)sulfonylamino]-3-cyclopropylpropanoate has a molecular weight of 368.84 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(8-chloroquinolin-5-yl)sulfonylamino]-3-cyclopropylpropanoate is sourced from PubChem (CID 96535954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).