2-chloro-N-[4-(difluoromethoxy)phenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide

C20H18ClF2N3O4S — CID 4857462

IUPAC2-chloro-N-[4-(difluoromethoxy)phenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)cc1)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O
InChIInChI=1S/C20H18ClF2N3O4S/c21-15-11-16-17(31(28,29)25-18-4-2-1-3-9-26(16)18)10-14(15)19(27)24-12-5-7-13(8-6-12)30-20(22)23/h5-8,10-11,20H,1-4,9H2,(H,24,27)
InChIKeyCTELOSNCKUPJMZ-UHFFFAOYSA-N
MW469.90 g/mol
LogP4.67
Rot. Bonds4

About 2-chloro-N-[4-(difluoromethoxy)phenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide

2-chloro-N-[4-(difluoromethoxy)phenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (PubChem CID 4857462) has the molecular formula C20H18ClF2N3O4S and a molecular weight of 469.90 g/mol. Its IUPAC name is 2-chloro-N-[4-(difluoromethoxy)phenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[4-(difluoromethoxy)phenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
PubChem CID4857462
Molecular FormulaC20H18ClF2N3O4S
Molecular Weight469.90 g/mol
Exact Mass469.07
IUPAC Name2-chloro-N-[4-(difluoromethoxy)phenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)cc1)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O
InChIInChI=1S/C20H18ClF2N3O4S/c21-15-11-16-17(31(28,29)25-18-4-2-1-3-9-26(16)18)10-14(15)19(27)24-12-5-7-13(8-6-12)30-20(22)23/h5-8,10-11,20H,1-4,9H2,(H,24,27)
InChIKeyCTELOSNCKUPJMZ-UHFFFAOYSA-N
XLogP4.67
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-[4-(difluoromethoxy)phenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(difluoromethoxy)phenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The IUPAC name of 2-chloro-N-[4-(difluoromethoxy)phenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (CID 4857462) is 2-chloro-N-[4-(difluoromethoxy)phenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[4-(difluoromethoxy)phenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[4-(difluoromethoxy)phenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is O=C(Nc1ccc(OC(F)F)cc1)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O.
What is the InChIKey of 2-chloro-N-[4-(difluoromethoxy)phenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The InChIKey is CTELOSNCKUPJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O4S/c21-15-11-16-17(31(28,29)25-18-4-2-1-3-9-26(16)18)10-14(15)19(27)24-12-5-7-13(8-6-12)30-20(22)23/h5-8,10-11,20H,1-4,9H2,(H,24,27).
What are the key properties of 2-chloro-N-[4-(difluoromethoxy)phenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
2-chloro-N-[4-(difluoromethoxy)phenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide has a molecular weight of 469.90 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(difluoromethoxy)phenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is sourced from PubChem (CID 4857462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).