N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

C18H16Cl2F3N3O4S2 — CID 4018530

IUPACN-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESO=C(CSc1ncc(C(F)(F)F)cc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C18H16Cl2F3N3O4S2/c19-13-2-1-12(32(28,29)26-3-5-30-6-4-26)8-15(13)25-16(27)10-31-17-14(20)7-11(9-24-17)18(21,22)23/h1-2,7-9H,3-6,10H2,(H,25,27)
InChIKeyMKDIYBJDBPSBHD-UHFFFAOYSA-N
MW530.38 g/mol
LogP4.16
Rot. Bonds6

About N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 4018530) has the molecular formula C18H16Cl2F3N3O4S2 and a molecular weight of 530.38 g/mol. Its IUPAC name is N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID4018530
Molecular FormulaC18H16Cl2F3N3O4S2
Molecular Weight530.38 g/mol
Exact Mass528.99
IUPAC NameN-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESO=C(CSc1ncc(C(F)(F)F)cc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C18H16Cl2F3N3O4S2/c19-13-2-1-12(32(28,29)26-3-5-30-6-4-26)8-15(13)25-16(27)10-31-17-14(20)7-11(9-24-17)18(21,22)23/h1-2,7-9H,3-6,10H2,(H,25,27)
InChIKeyMKDIYBJDBPSBHD-UHFFFAOYSA-N
XLogP4.16
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.38
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (CID 4018530) is N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is O=C(CSc1ncc(C(F)(F)F)cc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl.
What is the InChIKey of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is MKDIYBJDBPSBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F3N3O4S2/c19-13-2-1-12(32(28,29)26-3-5-30-6-4-26)8-15(13)25-16(27)10-31-17-14(20)7-11(9-24-17)18(21,22)23/h1-2,7-9H,3-6,10H2,(H,25,27).
What are the key properties of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 530.38 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 4018530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).