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

C23H22FN3O3S — CID 134514136

IUPAC(5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide
SMILESCCNS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C23H22FN3O3S/c1-4-25-31(29,30)17-9-10-18-20(11-17)21-13-27(3)22(28)12-19(21)14(2)26-23(18)15-5-7-16(24)8-6-15/h5-14,25H,4H2,1-3H3/t14-/m0/s1
InChIKeyMOHKOVONINAFBH-AWEZNQCLSA-N
MW439.51 g/mol
LogP3.40
Rot. Bonds4

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

(5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide (PubChem CID 134514136) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is (5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide.

Molecular Properties

Compound Name(5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide
PubChem CID134514136
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Name(5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide
SMILESCCNS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C23H22FN3O3S/c1-4-25-31(29,30)17-9-10-18-20(11-17)21-13-27(3)22(28)12-19(21)14(2)26-23(18)15-5-7-16(24)8-6-15/h5-14,25H,4H2,1-3H3/t14-/m0/s1
InChIKeyMOHKOVONINAFBH-AWEZNQCLSA-N
XLogP3.40
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide?
The IUPAC name of (5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide (CID 134514136) is (5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide.
What is the SMILES notation for (5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide?
The canonical SMILES for (5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide is CCNS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1.
What is the InChIKey of (5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide?
The InChIKey is MOHKOVONINAFBH-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-4-25-31(29,30)17-9-10-18-20(11-17)21-13-27(3)22(28)12-19(21)14(2)26-23(18)15-5-7-16(24)8-6-15/h5-14,25H,4H2,1-3H3/t14-/m0/s1.
What are the key properties of (5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide?
(5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide has a molecular weight of 439.51 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide is sourced from PubChem (CID 134514136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).