(2E)-N-[[4-(methanesulfonamido)phenyl]methyl]-2-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]acetamide

C20H19F3N2O4S — CID 44626024

IUPAC(2E)-N-[[4-(methanesulfonamido)phenyl]methyl]-2-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]acetamide
SMILESCS(=O)(=O)Nc1ccc(CNC(=O)/C=C2\CCOc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C20H19F3N2O4S/c1-30(27,28)25-16-5-2-13(3-6-16)12-24-19(26)10-14-8-9-29-18-11-15(20(21,22)23)4-7-17(14)18/h2-7,10-11,25H,8-9,12H2,1H3,(H,24,26)/b14-10+
InChIKeyCRXJFQOBDPGKSJ-GXDHUFHOSA-N
MW440.44 g/mol
LogP3.56
Rot. Bonds5

About (2E)-N-[[4-(methanesulfonamido)phenyl]methyl]-2-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]acetamide

(2E)-N-[[4-(methanesulfonamido)phenyl]methyl]-2-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]acetamide (PubChem CID 44626024) has the molecular formula C20H19F3N2O4S and a molecular weight of 440.44 g/mol. Its IUPAC name is (2E)-N-[[4-(methanesulfonamido)phenyl]methyl]-2-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]acetamide.

Molecular Properties

Compound Name(2E)-N-[[4-(methanesulfonamido)phenyl]methyl]-2-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]acetamide
PubChem CID44626024
Molecular FormulaC20H19F3N2O4S
Molecular Weight440.44 g/mol
Exact Mass440.10
IUPAC Name(2E)-N-[[4-(methanesulfonamido)phenyl]methyl]-2-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]acetamide
SMILESCS(=O)(=O)Nc1ccc(CNC(=O)/C=C2\CCOc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C20H19F3N2O4S/c1-30(27,28)25-16-5-2-13(3-6-16)12-24-19(26)10-14-8-9-29-18-11-15(20(21,22)23)4-7-17(14)18/h2-7,10-11,25H,8-9,12H2,1H3,(H,24,26)/b14-10+
InChIKeyCRXJFQOBDPGKSJ-GXDHUFHOSA-N
XLogP3.56
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[[4-(methanesulfonamido)phenyl]methyl]-2-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]acetamide?
The IUPAC name of (2E)-N-[[4-(methanesulfonamido)phenyl]methyl]-2-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]acetamide (CID 44626024) is (2E)-N-[[4-(methanesulfonamido)phenyl]methyl]-2-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]acetamide.
What is the SMILES notation for (2E)-N-[[4-(methanesulfonamido)phenyl]methyl]-2-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]acetamide?
The canonical SMILES for (2E)-N-[[4-(methanesulfonamido)phenyl]methyl]-2-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]acetamide is CS(=O)(=O)Nc1ccc(CNC(=O)/C=C2\CCOc3cc(C(F)(F)F)ccc32)cc1.
What is the InChIKey of (2E)-N-[[4-(methanesulfonamido)phenyl]methyl]-2-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]acetamide?
The InChIKey is CRXJFQOBDPGKSJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H19F3N2O4S/c1-30(27,28)25-16-5-2-13(3-6-16)12-24-19(26)10-14-8-9-29-18-11-15(20(21,22)23)4-7-17(14)18/h2-7,10-11,25H,8-9,12H2,1H3,(H,24,26)/b14-10+.
What are the key properties of (2E)-N-[[4-(methanesulfonamido)phenyl]methyl]-2-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]acetamide?
(2E)-N-[[4-(methanesulfonamido)phenyl]methyl]-2-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]acetamide has a molecular weight of 440.44 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[[4-(methanesulfonamido)phenyl]methyl]-2-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]acetamide is sourced from PubChem (CID 44626024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).