[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate

C21H23ClN2O6S2 — CID 42963403

IUPAC[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H23ClN2O6S2/c22-18-7-6-16(14-19(18)32(27,28)24-9-11-29-12-10-24)23-20(25)15-30-21(26)8-13-31-17-4-2-1-3-5-17/h1-7,14H,8-13,15H2,(H,23,25)
InChIKeyKCHDBUBRZVTOTD-UHFFFAOYSA-N
MW499.01 g/mol
LogP3.03
Rot. Bonds9

About [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate

[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 42963403) has the molecular formula C21H23ClN2O6S2 and a molecular weight of 499.01 g/mol. Its IUPAC name is [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID42963403
Molecular FormulaC21H23ClN2O6S2
Molecular Weight499.01 g/mol
Exact Mass498.07
IUPAC Name[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H23ClN2O6S2/c22-18-7-6-16(14-19(18)32(27,28)24-9-11-29-12-10-24)23-20(25)15-30-21(26)8-13-31-17-4-2-1-3-5-17/h1-7,14H,8-13,15H2,(H,23,25)
InChIKeyKCHDBUBRZVTOTD-UHFFFAOYSA-N
XLogP3.03
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701633
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-(4-chloronaphthalen-1-yl)oxyacetamide
CID 16525258
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 5016661
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 42963371
2-(4-chloro-3-ethylphenoxy)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 16545129
3-[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethoxy]benzamide
CID 55680625
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-(3,4-dichlorophenyl)acetamide
CID 4597385
4-chloro-3-morpholin-4-ylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 126356549
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 27985457
(3-morpholin-4-ylsulfonylphenyl)methyl 3-phenylsulfanylpropanoate
CID 8853648
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3948996
[2-(3-acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 8821487

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 42963403) is [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate is O=C(COC(=O)CCSc1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is KCHDBUBRZVTOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O6S2/c22-18-7-6-16(14-19(18)32(27,28)24-9-11-29-12-10-24)23-20(25)15-30-21(26)8-13-31-17-4-2-1-3-5-17/h1-7,14H,8-13,15H2,(H,23,25).
What are the key properties of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 499.01 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 42963403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).