4-[5-(3,6-dichloro-5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-sulfamoylazetidin-3-yl)benzamide

C22H18Cl2F4N4O4S — CID 142382379

IUPAC4-[5-(3,6-dichloro-5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-sulfamoylazetidin-3-yl)benzamide
SMILESCc1cc(C2=NOC(C3=CC(Cl)=C=C(F)C(Cl)=C3)(C(F)(F)F)C2)ccc1C(=O)NC1CN(S(N)(=O)=O)C1
InChIInChI=1S/C22H18Cl2F4N4O4S/c1-11-4-12(2-3-16(11)20(33)30-15-9-32(10-15)37(29,34)35)19-8-21(36-31-19,22(26,27)28)13-5-14(23)7-18(25)17(24)6-13/h2-6,15H,8-10H2,1H3,(H,30,33)(H2,29,34,35)
InChIKeyFXGBTTVUBVNFKU-UHFFFAOYSA-N
MW581.38 g/mol
LogP3.68
Rot. Bonds5

About 4-[5-(3,6-dichloro-5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-sulfamoylazetidin-3-yl)benzamide

4-[5-(3,6-dichloro-5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-sulfamoylazetidin-3-yl)benzamide (PubChem CID 142382379) has the molecular formula C22H18Cl2F4N4O4S and a molecular weight of 581.38 g/mol. Its IUPAC name is 4-[5-(3,6-dichloro-5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-sulfamoylazetidin-3-yl)benzamide.

Molecular Properties

Compound Name4-[5-(3,6-dichloro-5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-sulfamoylazetidin-3-yl)benzamide
PubChem CID142382379
Molecular FormulaC22H18Cl2F4N4O4S
Molecular Weight581.38 g/mol
Exact Mass580.04
IUPAC Name4-[5-(3,6-dichloro-5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-sulfamoylazetidin-3-yl)benzamide
SMILESCc1cc(C2=NOC(C3=CC(Cl)=C=C(F)C(Cl)=C3)(C(F)(F)F)C2)ccc1C(=O)NC1CN(S(N)(=O)=O)C1
InChIInChI=1S/C22H18Cl2F4N4O4S/c1-11-4-12(2-3-16(11)20(33)30-15-9-32(10-15)37(29,34)35)19-8-21(36-31-19,22(26,27)28)13-5-14(23)7-18(25)17(24)6-13/h2-6,15H,8-10H2,1H3,(H,30,33)(H2,29,34,35)
InChIKeyFXGBTTVUBVNFKU-UHFFFAOYSA-N
XLogP3.68
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.38
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5-(3,6-dichloro-5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-sulfamoylazetidin-3-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,6-dichloro-5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-sulfamoylazetidin-3-yl)benzamide?
The IUPAC name of 4-[5-(3,6-dichloro-5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-sulfamoylazetidin-3-yl)benzamide (CID 142382379) is 4-[5-(3,6-dichloro-5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-sulfamoylazetidin-3-yl)benzamide.
What is the SMILES notation for 4-[5-(3,6-dichloro-5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-sulfamoylazetidin-3-yl)benzamide?
The canonical SMILES for 4-[5-(3,6-dichloro-5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-sulfamoylazetidin-3-yl)benzamide is Cc1cc(C2=NOC(C3=CC(Cl)=C=C(F)C(Cl)=C3)(C(F)(F)F)C2)ccc1C(=O)NC1CN(S(N)(=O)=O)C1.
What is the InChIKey of 4-[5-(3,6-dichloro-5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-sulfamoylazetidin-3-yl)benzamide?
The InChIKey is FXGBTTVUBVNFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F4N4O4S/c1-11-4-12(2-3-16(11)20(33)30-15-9-32(10-15)37(29,34)35)19-8-21(36-31-19,22(26,27)28)13-5-14(23)7-18(25)17(24)6-13/h2-6,15H,8-10H2,1H3,(H,30,33)(H2,29,34,35).
What are the key properties of 4-[5-(3,6-dichloro-5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-sulfamoylazetidin-3-yl)benzamide?
4-[5-(3,6-dichloro-5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-sulfamoylazetidin-3-yl)benzamide has a molecular weight of 581.38 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,6-dichloro-5-fluorocyclohepta-1,3,4,6-tetraen-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-sulfamoylazetidin-3-yl)benzamide is sourced from PubChem (CID 142382379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).