7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide

C22H19ClFN3O3S — CID 146240536

IUPAC7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide
SMILESCCNS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1ccc(F)cc1Cl
InChIInChI=1S/C22H19ClFN3O3S/c1-3-26-31(29,30)15-5-7-16-18(10-15)19-12-27(2)21(28)8-13(19)11-25-22(16)17-6-4-14(24)9-20(17)23/h4-10,12,26H,3,11H2,1-2H3
InChIKeyDKROQGWDUMAMQY-UHFFFAOYSA-N
MW459.93 g/mol
LogP3.49
Rot. Bonds4

About 7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide

7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide (PubChem CID 146240536) has the molecular formula C22H19ClFN3O3S and a molecular weight of 459.93 g/mol. Its IUPAC name is 7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide.

Molecular Properties

Compound Name7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide
PubChem CID146240536
Molecular FormulaC22H19ClFN3O3S
Molecular Weight459.93 g/mol
Exact Mass459.08
IUPAC Name7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide
SMILESCCNS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1ccc(F)cc1Cl
InChIInChI=1S/C22H19ClFN3O3S/c1-3-26-31(29,30)15-5-7-16-18(10-15)19-12-27(2)21(28)8-13(19)11-25-22(16)17-6-4-14(24)9-20(17)23/h4-10,12,26H,3,11H2,1-2H3
InChIKeyDKROQGWDUMAMQY-UHFFFAOYSA-N
XLogP3.49
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide?
The IUPAC name of 7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide (CID 146240536) is 7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide.
What is the SMILES notation for 7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide?
The canonical SMILES for 7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide is CCNS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1ccc(F)cc1Cl.
What is the InChIKey of 7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide?
The InChIKey is DKROQGWDUMAMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3S/c1-3-26-31(29,30)15-5-7-16-18(10-15)19-12-27(2)21(28)8-13(19)11-25-22(16)17-6-4-14(24)9-20(17)23/h4-10,12,26H,3,11H2,1-2H3.
What are the key properties of 7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide?
7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide has a molecular weight of 459.93 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide is sourced from PubChem (CID 146240536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).