[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl] 4-methylbenzenesulfinate

C19H21ClN2O4S — CID 1489371

IUPAC[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl] 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OCC(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1
InChIInChI=1S/C19H21ClN2O4S/c1-14-2-5-16(6-3-14)27(24)26-13-19(23)21-17-12-15(20)4-7-18(17)22-8-10-25-11-9-22/h2-7,12H,8-11,13H2,1H3,(H,21,23)
InChIKeyNHWFAQWYZKABND-UHFFFAOYSA-N
MW408.91 g/mol
LogP3.16
Rot. Bonds6

About [2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl] 4-methylbenzenesulfinate

[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl] 4-methylbenzenesulfinate (PubChem CID 1489371) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is [2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl] 4-methylbenzenesulfinate.

Molecular Properties

Compound Name[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl] 4-methylbenzenesulfinate
PubChem CID1489371
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl] 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OCC(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1
InChIInChI=1S/C19H21ClN2O4S/c1-14-2-5-16(6-3-14)27(24)26-13-19(23)21-17-12-15(20)4-7-18(17)22-8-10-25-11-9-22/h2-7,12H,8-11,13H2,1H3,(H,21,23)
InChIKeyNHWFAQWYZKABND-UHFFFAOYSA-N
XLogP3.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl] 4-methylbenzenesulfinate?
The IUPAC name of [2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl] 4-methylbenzenesulfinate (CID 1489371) is [2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl] 4-methylbenzenesulfinate.
What is the SMILES notation for [2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl] 4-methylbenzenesulfinate?
The canonical SMILES for [2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl] 4-methylbenzenesulfinate is Cc1ccc(S(=O)OCC(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1.
What is the InChIKey of [2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl] 4-methylbenzenesulfinate?
The InChIKey is NHWFAQWYZKABND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-14-2-5-16(6-3-14)27(24)26-13-19(23)21-17-12-15(20)4-7-18(17)22-8-10-25-11-9-22/h2-7,12H,8-11,13H2,1H3,(H,21,23).
What are the key properties of [2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl] 4-methylbenzenesulfinate?
[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl] 4-methylbenzenesulfinate has a molecular weight of 408.91 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl] 4-methylbenzenesulfinate is sourced from PubChem (CID 1489371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).