N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide

C16H17ClN4O4S2 — CID 3951821

IUPACN-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C16H17ClN4O4S2/c17-13-3-2-12(20-15(22)11-26-16-18-4-1-5-19-16)10-14(13)27(23,24)21-6-8-25-9-7-21/h1-5,10H,6-9,11H2,(H,20,22)
InChIKeyVVQKMESCQOGQQT-UHFFFAOYSA-N
MW428.92 g/mol
LogP1.88
Rot. Bonds6

About N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide

N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 3951821) has the molecular formula C16H17ClN4O4S2 and a molecular weight of 428.92 g/mol. Its IUPAC name is N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID3951821
Molecular FormulaC16H17ClN4O4S2
Molecular Weight428.92 g/mol
Exact Mass428.04
IUPAC NameN-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C16H17ClN4O4S2/c17-13-3-2-12(20-15(22)11-26-16-18-4-1-5-19-16)10-14(13)27(23,24)21-6-8-25-9-7-21/h1-5,10H,6-9,11H2,(H,20,22)
InChIKeyVVQKMESCQOGQQT-UHFFFAOYSA-N
XLogP1.88
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide (CID 3951821) is N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is VVQKMESCQOGQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O4S2/c17-13-3-2-12(20-15(22)11-26-16-18-4-1-5-19-16)10-14(13)27(23,24)21-6-8-25-9-7-21/h1-5,10H,6-9,11H2,(H,20,22).
What are the key properties of N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 428.92 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 3951821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).